(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid

C14H17NO5S — CID 88519240

IUPAC(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5S/c16-12(17)7-11(14(19)20)15-13(18)10(8-21)6-9-4-2-1-3-5-9/h1-5,10-11,21H,6-8H2,(H,15,18)(H,16,17)(H,19,20)/t10-,11-/m0/s1
InChIKeyCDEWSNIFQPDLLX-QWRGUYRKSA-N
MW311.36 g/mol
LogP0.82
Rot. Bonds8

About (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid

(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 88519240) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
PubChem CID88519240
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5S/c16-12(17)7-11(14(19)20)15-13(18)10(8-21)6-9-4-2-1-3-5-9/h1-5,10-11,21H,6-8H2,(H,15,18)(H,16,17)(H,19,20)/t10-,11-/m0/s1
InChIKeyCDEWSNIFQPDLLX-QWRGUYRKSA-N
XLogP0.82
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22657348
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
4-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653368
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 19604140
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 139677512
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18746956
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
3-amino-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18219614
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2S)-2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 145454073
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid (CID 88519240) is (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid?
The InChIKey is CDEWSNIFQPDLLX-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-12(17)7-11(14(19)20)15-13(18)10(8-21)6-9-4-2-1-3-5-9/h1-5,10-11,21H,6-8H2,(H,15,18)(H,16,17)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid?
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 311.36 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 88519240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).