(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid

C12H17NO3 — CID 54496950

IUPAC(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
SMILESCOc1ccc(N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C12H17NO3/c1-8(2)11(12(14)15)13-9-4-6-10(16-3)7-5-9/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyXZUCJVTXERYPQH-NSHDSACASA-N
MW223.27 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid

(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid (PubChem CID 54496950) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
PubChem CID54496950
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
SMILESCOc1ccc(N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C12H17NO3/c1-8(2)11(12(14)15)13-9-4-6-10(16-3)7-5-9/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyXZUCJVTXERYPQH-NSHDSACASA-N
XLogP2.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-2-(4-methoxyanilino)-3-methylbutanoic 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

ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
CID 11448103
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
(2R)-2-[2-(4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 119369486
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
(2S,3R)-3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 104964890
3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 43353625
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid (CID 54496950) is (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid is COc1ccc(N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid?
The InChIKey is XZUCJVTXERYPQH-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)11(12(14)15)13-9-4-6-10(16-3)7-5-9/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid?
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyanilino)-3-methylbutanoic acid is sourced from PubChem (CID 54496950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).