2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid

C12H16ClNO3 — CID 116502016

IUPAC2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)C(Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-8(7-17-2)11(12(15)16)14-10-5-3-4-9(13)6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyKUJUKAPLPAKKPU-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.49
Rot. Bonds6

About 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid

2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid (PubChem CID 116502016) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
PubChem CID116502016
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)C(Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-8(7-17-2)11(12(15)16)14-10-5-3-4-9(13)6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyKUJUKAPLPAKKPU-UHFFFAOYSA-N
XLogP2.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
3-chloro-N-(1-methoxy-4-methylpentan-3-yl)aniline
CID 115919191
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116501974
3,5-dimethyl-2-(3-methylanilino)hexanoic acid
CID 114200922
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid (CID 116502016) is 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid is COCC(C)C(Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid?
The InChIKey is KUJUKAPLPAKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(7-17-2)11(12(15)16)14-10-5-3-4-9(13)6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid?
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 116502016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).