(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid

C12H17NO2S — CID 67365262

IUPAC(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ccccc1C)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-9-5-3-4-6-10(9)13-11(12(14)15)7-8-16-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyJQMQOEOPLKDPEL-NSHDSACASA-N
MW239.34 g/mol
LogP2.61
Rot. Bonds6

About (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid

(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid (PubChem CID 67365262) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
PubChem CID67365262
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ccccc1C)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-9-5-3-4-6-10(9)13-11(12(14)15)7-8-16-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyJQMQOEOPLKDPEL-NSHDSACASA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 6914729
2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid (CID 67365262) is (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is JQMQOEOPLKDPEL-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-5-3-4-6-10(9)13-11(12(14)15)7-8-16-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid?
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67365262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).