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

C12H15N3O4S — CID 63716227

IUPAC(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCSc1ccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H15N3O4S/c1-20-8-4-2-7(3-5-8)14-12(19)15-9(11(17)18)6-10(13)16/h2-5,9H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyJYLYDIJHTSYIMO-VIFPVBQESA-N
MW297.34 g/mol
LogP0.86
Rot. Bonds6

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

(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63716227) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63716227
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCSc1ccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H15N3O4S/c1-20-8-4-2-7(3-5-8)14-12(19)15-9(11(17)18)6-10(13)16/h2-5,9H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeyJYLYDIJHTSYIMO-VIFPVBQESA-N
XLogP0.86
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
4-amino-2-[(6-methoxy-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 61188024
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
CID 43240153
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 63716227) is (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid is CSc1ccc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is JYLYDIJHTSYIMO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-20-8-4-2-7(3-5-8)14-12(19)15-9(11(17)18)6-10(13)16/h2-5,9H,6H2,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63716227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).