(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid

C13H18N2O3S — CID 61183128

IUPAC(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCSc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18N2O3S/c1-8(2)11(12(16)17)15-13(18)14-9-4-6-10(19-3)7-5-9/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyRBWDXVJGGKBVKW-NSHDSACASA-N
MW282.37 g/mol
LogP2.64
Rot. Bonds5

About (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid

(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid (PubChem CID 61183128) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
PubChem CID61183128
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCSc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H18N2O3S/c1-8(2)11(12(16)17)15-13(18)14-9-4-6-10(19-3)7-5-9/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyRBWDXVJGGKBVKW-NSHDSACASA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
2-[(4-carbamoylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61185994
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid (CID 61183128) is (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid is CSc1ccc(NC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The InChIKey is RBWDXVJGGKBVKW-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)11(12(16)17)15-13(18)14-9-4-6-10(19-3)7-5-9/h4-8,11H,1-3H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61183128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).