(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid

C13H16N2O5S — CID 63307009

IUPAC(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-20-11(16)7-10(12(17)18)15-13(19)14-8-3-5-9(21-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyBILVYVFMJWFVRM-JTQLQIEISA-N
MW312.35 g/mol
LogP1.55
Rot. Bonds6

About (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63307009) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63307009
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-20-11(16)7-10(12(17)18)15-13(19)14-8-3-5-9(21-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1
InChIKeyBILVYVFMJWFVRM-JTQLQIEISA-N
XLogP1.55
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307229
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 63305171
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 63307009) is (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Nc1ccc(SC)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is BILVYVFMJWFVRM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-11(16)7-10(12(17)18)15-13(19)14-8-3-5-9(21-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t10-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63307009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).