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

C12H17NO3S — CID 141095460

IUPAC(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(O)c1ccccc1C
InChIInChI=1S/C12H17NO3S/c1-9-5-3-4-6-10(9)13(16)11(12(14)15)7-8-17-2/h3-6,11,16H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyVNAWTZSTYANJEX-NSHDSACASA-N
MW255.34 g/mol
LogP2.40
Rot. Bonds6

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

(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid (PubChem CID 141095460) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid
PubChem CID141095460
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(O)c1ccccc1C
InChIInChI=1S/C12H17NO3S/c1-9-5-3-4-6-10(9)13(16)11(12(14)15)7-8-17-2/h3-6,11,16H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyVNAWTZSTYANJEX-NSHDSACASA-N
XLogP2.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[bis(diphenylphosphanyl)amino]-4-methylsulfanylbutanoic acid
CID 126648246
2-(N,2-dimethylanilino)butanoic acid
CID 133150219
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-(N,2-dimethylanilino)pent-4-enoic acid
CID 70010050
2-[(2-amino-3-methylbutanoyl)-benzoylamino]-4-methylsulfanylbutanoic acid
CID 174282450
(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid
CID 115986444
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 175280707
1,1-bis(2-methylphenyl)urea
CID 3049256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid (CID 141095460) is (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(O)c1ccccc1C.
What is the InChIKey of (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is VNAWTZSTYANJEX-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-5-3-4-6-10(9)13(16)11(12(14)15)7-8-17-2/h3-6,11,16H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid?
(2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-hydroxy-2-methylanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 141095460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).