(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid

C13H16N2O4S — CID 107830012

IUPAC(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
SMILESCSc1ccccc1C(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-20-10-5-3-2-4-8(10)12(17)15-9(13(18)19)6-7-11(14)16/h2-5,9H,6-7H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChIKeyLRSHHYAAHKJHHJ-SECBINFHSA-N
MW296.35 g/mol
LogP0.86
Rot. Bonds7

About (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid

(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid (PubChem CID 107830012) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
PubChem CID107830012
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
SMILESCSc1ccccc1C(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-20-10-5-3-2-4-8(10)12(17)15-9(13(18)19)6-7-11(14)16/h2-5,9H,6-7H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChIKeyLRSHHYAAHKJHHJ-SECBINFHSA-N
XLogP0.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
2-[[2-[(2-carbamoylphenyl)disulfanyl]benzoyl]amino]hexanedioic acid
CID 140977683
2-[[(2R)-5-amino-1-[(2R)-5-amino-2-[(2-carboxybenzoyl)amino]-5-oxopentanoyl]oxy-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 150317896
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107721564
(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid
CID 167788429

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid (CID 107830012) is (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid is CSc1ccccc1C(=O)N[C@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is LRSHHYAAHKJHHJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-20-10-5-3-2-4-8(10)12(17)15-9(13(18)19)6-7-11(14)16/h2-5,9H,6-7H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid?
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).