(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C17H20N2O7S-2 — CID 7408643

IUPAC(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H22N2O7S/c1-27-8-7-12(16(23)24)18-15(22)13(9-14(20)21)19-17(25)26-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,22)(H,19,25)(H,20,21)(H,23,24)/p-2/t12-,13-/m0/s1
InChIKeyFYSQBJYJNOXEDS-STQMWFEESA-L
MW396.42 g/mol
LogP-1.59
Rot. Bonds11

About (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 7408643) has the molecular formula C17H20N2O7S-2 and a molecular weight of 396.42 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID7408643
Molecular FormulaC17H20N2O7S-2
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H22N2O7S/c1-27-8-7-12(16(23)24)18-15(22)13(9-14(20)21)19-17(25)26-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,22)(H,19,25)(H,20,21)(H,23,24)/p-2/t12-,13-/m0/s1
InChIKeyFYSQBJYJNOXEDS-STQMWFEESA-L
XLogP-1.59
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 7408643) is (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is FYSQBJYJNOXEDS-STQMWFEESA-L. The full InChI is InChI=1S/C17H22N2O7S/c1-27-8-7-12(16(23)24)18-15(22)13(9-14(20)21)19-17(25)26-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,22)(H,19,25)(H,20,21)(H,23,24)/p-2/t12-,13-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 396.42 g/mol, XLogP of -1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 7408643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).