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

C12H17NO3 — CID 15383895

IUPAC(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
SMILESCOc1ccccc1N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H17NO3/c1-8(2)11(12(14)15)13-9-6-4-5-7-10(9)16-3/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyHKVKKRZSKOJMKM-NSHDSACASA-N
MW223.27 g/mol
LogP2.22
Rot. Bonds5

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

(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid (PubChem CID 15383895) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
PubChem CID15383895
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
SMILESCOc1ccccc1N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H17NO3/c1-8(2)11(12(14)15)13-9-6-4-5-7-10(9)16-3/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyHKVKKRZSKOJMKM-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

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Related Compounds

3-methoxy-2-(2-methoxyanilino)butanoic acid
CID 112518310
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
(2S)-2-(2-methoxyanilino)pentanoic acid
CID 40788460
(2R)-2-(2-methoxyanilino)-N-phenylpropanamide
CID 41042195
(2R)-2-(2-methoxyanilino)-2-(4-methylphenyl)acetic acid
CID 7148292
2-(4-hydroxyphenyl)-2-(2-methoxyanilino)acetic acid
CID 60993438
(2S)-2-(2-methoxyanilino)-2-phenylacetate
CID 7148257
2-(2,6-difluorophenyl)-2-(2-methoxyanilino)acetic acid
CID 60994711
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
(2R)-2-(4-chlorophenyl)-2-(2-methoxyanilino)acetic acid
CID 7148168
2-cyclohexyl-2-(2-methoxyanilino)acetic acid
CID 54890828
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid (CID 15383895) is (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid is COc1ccccc1N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid?
The InChIKey is HKVKKRZSKOJMKM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)11(12(14)15)13-9-6-4-5-7-10(9)16-3/h4-8,11,13H,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methoxyanilino)-3-methylbutanoic acid?
(2S)-2-(2-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-(2-methoxyanilino)-3-methylbutanoic acid is sourced from PubChem (CID 15383895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).