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Molecule
Tert-Butyl [(1S,2R)-1-Benzyl-2-Hydroxy-3-[Isobutyl[(4-Nitrophenyl)Sulfonyl]Amino]Propyl]Carbamate
CAS: 191226-98-9 · C25H35N3O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 191226-98-9
- Molecular Formula
- C25H35N3O7S
- Molecular Mass
- 521.64 g/mol
Identifiers
CAS Registry Number
191226-98-9
SMILES
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
CQGKCZKCWMWXQP-XZOQPEGZSA-N
InChI
InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1
Names and Synonyms
- Tert-Butyl [(1S,2R)-1-Benzyl-2-Hydroxy-3-[Isobutyl[(4-Nitrophenyl)Sulfonyl]Amino]Propyl]Carbamate Systematic Name
- Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, [2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester, [R-(R*,S*)]- Synonym
- Carbamic acid, [(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester Synonym
- tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.64 g/mol | CAS Common Chemistry |
| 521.6360000000003 g/mol | RDKit | |
| 521.636 g/mol | RDKit | |
| 521.629 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC=1C=CC=CC1)C(O)CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQGKCZKCWMWXQP-XZOQPEGZSA-N | CAS Common Chemistry |
| Melting Point | 166.5-168.5 °C | CAS Common Chemistry |
| Name | tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.57000000000002 Ų | RDKit |
| 142.57 Ų | RDKit | |
| LogP | 3.9428000000000027 | RDKit |
| 3.9428 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 137.53579999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 521.21957146 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 521.64 g/mol. Edit any field — others recompute live.
