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Molecule
N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N5-[Imino[[(4-Methoxy-2,3,6-Trimethylphenyl)Sulfonyl]Amino]Methyl]-L-Ornithine
CAS: 98930-01-9 · C31H36N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98930-01-9
- Molecular Formula
- C31H36N4O7S
- Molecular Mass
- 608.72 g/mol
Identifiers
CAS Registry Number
98930-01-9
SMILES
COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C
InChI Key
LKGHIEITYHYVED-SANMLTNESA-N
InChI
InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m0/s1
Names and Synonyms
- N2-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-N5-[Imino[[(4-Methoxy-2,3,6-Trimethylphenyl)Sulfonyl]Amino]Methyl]-L-Ornithine Systematic Name
- L-Ornithine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]- Synonym
- N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-L-ornithine Synonym
- (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-[[N-(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylcarbamimidoyl]amino]pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.72 g/mol | CAS Common Chemistry |
| 608.7170000000002 g/mol | RDKit | |
| 608.717 g/mol | RDKit | |
| 608.71 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCNC(=N)NS(=O)(=O)C=4C(=CC(OC)=C(C4C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LKGHIEITYHYVED-SANMLTNESA-N | CAS Common Chemistry |
| Name | N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-L-ornithine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 170.39999999999998 Ų | RDKit |
| 170.4 Ų | RDKit | |
| LogP | 4.399630000000004 | RDKit |
| 4.3996 | RDKit | |
| 4.38 | chempirical lib | |
| Molar Refractivity | 163.65049999999968 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3226 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 608.2304704919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 608.72 g/mol. Edit any field — others recompute live.
