(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid

C13H16N2O4S — CID 107821037

IUPAC(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c14-11(16)6-10(13(18)19)15-12(17)8-20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyXAAZFMAVMMUFJH-SNVBAGLBSA-N
MW296.35 g/mol
LogP0.36
Rot. Bonds8

About (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid (PubChem CID 107821037) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
PubChem CID107821037
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c14-11(16)6-10(13(18)19)15-12(17)8-20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyXAAZFMAVMMUFJH-SNVBAGLBSA-N
XLogP0.36
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 119366835
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821452
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid (CID 107821037) is (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid?
The InChIKey is XAAZFMAVMMUFJH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-11(16)6-10(13(18)19)15-12(17)8-20-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).