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Methyl (1S,2S,3S,4R)-3-[(1S)-1-Amino-2-Ethylbutyl]-4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Hydroxycyclopentanecarboxylate
CAS: 316173-29-2 | C18H34N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 316173-29-2
- Molecular Formula
- C18H34N2O5
- Molecular Mass
- 358.48 g/mol
Identifiers
CAS Registry Number
316173-29-2
SMILES
CCC(CC)[C@H](N)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1N=C(O)OC(C)(C)C
InChI Key
SECXLAHYOAZIGA-VYDRJRHOSA-N
InChI
InChI=1S/C18H34N2O5/c1-7-10(8-2)14(19)13-12(20-17(23)25-18(3,4)5)9-11(15(13)21)16(22)24-6/h10-15,21H,7-9,19H2,1-6H3,(H,20,23)/t11-,12+,13+,14-,15+/m0/s1
Names and Synonyms
- Methyl (1S,2S,3S,4R)-3-[(1S)-1-Amino-2-Ethylbutyl]-4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Hydroxycyclopentanecarboxylate Systematic Name
- Cyclopentanecarboxylic acid, 3-[(1S)-1-amino-2-ethylbutyl]-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, methyl ester, (1S,2S,3S,4R)- Synonym
- Methyl (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxycyclopentanecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.48 g/mol | CAS Common Chemistry |
| 358.4790000000001 g/mol | RDKit | |
| 358.479 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CC(C(=O)OC)C(O)C1C(N)C(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H34N2O5/c1-7-10(8-2)14(19)13-12(20-17(23)25-18(3,4)5)9-11(15(13)21)16(22)24-6/h10-15,21H,7-9,19H2,1-6H3,(H,20,23)/t11-,12+,13+,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SECXLAHYOAZIGA-VYDRJRHOSA-N | CAS Common Chemistry |
| Name | Methyl (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxycyclopentanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.37 Ų | RDKit |
| LogP | 2.0175999999999994 | RDKit |
| 2.0176 | RDKit | |
| Molar Refractivity | 96.35700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 358.24677218799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
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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.
