(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid

C13H16N2O4S — CID 167431417

IUPAC(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(N)c(C(=O)C[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O4S/c1-7(16)15-11(13(18)19)6-12(17)9-5-8(20-2)3-4-10(9)14/h3-5,11H,6,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1
InChIKeyFJCGMVDVANDTDR-NSHDSACASA-N
MW296.35 g/mol
LogP1.15
Rot. Bonds6

About (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid

(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid (PubChem CID 167431417) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid
PubChem CID167431417
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(N)c(C(=O)C[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O4S/c1-7(16)15-11(13(18)19)6-12(17)9-5-8(20-2)3-4-10(9)14/h3-5,11H,6,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1
InChIKeyFJCGMVDVANDTDR-NSHDSACASA-N
XLogP1.15
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
CID 160574202
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
CID 43240153
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-4-(2-acetamidophenyl)-4-oxobutanoic acid
CID 71434928
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
methyl 2-amino-5-methylsulfanylbenzoate
CID 12719204
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
2-acetamido-3-[2-(4-methylsulfanylphenyl)acetyl]peroxysulfanylpropanoic acid
CID 153162387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid (CID 167431417) is (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid is CSc1ccc(N)c(C(=O)C[C@H](NC(C)=O)C(=O)O)c1.
What is the InChIKey of (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid?
The InChIKey is FJCGMVDVANDTDR-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7(16)15-11(13(18)19)6-12(17)9-5-8(20-2)3-4-10(9)14/h3-5,11H,6,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid?
(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 167431417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).