(2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H18N2O3S — CID 2031105

IUPAC(2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccccc1C)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyDXQDPAZRJZBRHV-NSHDSACASA-N
MW282.37 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 2031105) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID2031105
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccccc1C)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyDXQDPAZRJZBRHV-NSHDSACASA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

SA-6541
CID 9906720
2-(2-{(S)-3-[((S)-2-Amino-3-mercapto-propionyl)-methyl-amino]-2-oxo-5-phenyl-2,3,4,5-tetrahydro-benzo[e][1,4]diazepin-1-yl}-acetylamino)-4-methylsulfanyl-butyric acid
CID 44332401
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-4-methyl-pentanoic acid
CID 945244
(S)-2-[3-(4-Butyl-phenyl)-ureido]-propionic acid
CID 2033300
(S)-2-[3-(2,4-Dimethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16681779
(S)-2-[3-(4-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 16682293
n-(((2-Methylphenyl)amino)carbonyl)glycine
CID 303776
N-[(4-methylphenyl)carbamoyl]-L-methionine
CID 663871
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 664601
2-(1-Carboxymethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-4-methylsulfanyl-butyric acid
CID 13500800
3-[(2-Methylphenyl)carbamoylamino]propanoic acid
CID 28510811
(R)-3-(4-(dimethylamino)benzylthio)-2-(2-mercaptoacetamido)propanoic acid
CID 44581454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 2031105) is (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DXQDPAZRJZBRHV-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2031105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).