(2S)-2-(2-methoxyanilino)pentanoic acid

C12H17NO3 — CID 40788460

IUPAC(2S)-2-(2-methoxyanilino)pentanoic acid
SMILESCCC[C@H](Nc1ccccc1OC)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-6-10(12(14)15)13-9-7-4-5-8-11(9)16-2/h4-5,7-8,10,13H,3,6H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyIUJKCJVUAUWELO-JTQLQIEISA-N
MW223.27 g/mol
LogP2.36
Rot. Bonds6

About (2S)-2-(2-methoxyanilino)pentanoic acid

(2S)-2-(2-methoxyanilino)pentanoic acid (PubChem CID 40788460) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(2-methoxyanilino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxyanilino)pentanoic acid
PubChem CID40788460
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(2-methoxyanilino)pentanoic acid
SMILESCCC[C@H](Nc1ccccc1OC)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-6-10(12(14)15)13-9-7-4-5-8-11(9)16-2/h4-5,7-8,10,13H,3,6H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyIUJKCJVUAUWELO-JTQLQIEISA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(methoxymethyl)anilino]pentanoic acid
CID 83041000
(2R)-2-(2-methoxyanilino)-4-oxo-4-phenylbutanoic acid
CID 1088578
2-(2-phenylanilino)pentanoic acid
CID 83037413
2-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 103233518
ethyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890505
(2S)-2-anilinopentanoic acid
CID 22847649
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
N-(2-methoxyphenyl)-2-propylpentanamide
CID 2995533
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
ethyl 2-(2-methoxyanilino)-2-phenylacetate
CID 13004503
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyanilino)pentanoic acid?
The IUPAC name of (2S)-2-(2-methoxyanilino)pentanoic acid (CID 40788460) is (2S)-2-(2-methoxyanilino)pentanoic acid.
What is the SMILES notation for (2S)-2-(2-methoxyanilino)pentanoic acid?
The canonical SMILES for (2S)-2-(2-methoxyanilino)pentanoic acid is CCC[C@H](Nc1ccccc1OC)C(=O)O.
What is the InChIKey of (2S)-2-(2-methoxyanilino)pentanoic acid?
The InChIKey is IUJKCJVUAUWELO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-6-10(12(14)15)13-9-7-4-5-8-11(9)16-2/h4-5,7-8,10,13H,3,6H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-methoxyanilino)pentanoic acid?
(2S)-2-(2-methoxyanilino)pentanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxyanilino)pentanoic acid is sourced from PubChem (CID 40788460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).