4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid

C13H18ClNO3 — CID 66090246

IUPAC4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(C)(C)N)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-13(2,15)9(7-12(16)17)8-4-5-11(18-3)10(14)6-8/h4-6,9H,7,15H2,1-3H3,(H,16,17)
InChIKeyQQEBAUAAFXLRQA-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.64
Rot. Bonds5

About 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid

4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid (PubChem CID 66090246) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
PubChem CID66090246
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(C)(C)N)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-13(2,15)9(7-12(16)17)8-4-5-11(18-3)10(14)6-8/h4-6,9H,7,15H2,1-3H3,(H,16,17)
InChIKeyQQEBAUAAFXLRQA-UHFFFAOYSA-N
XLogP2.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
3-amino-3-(3-chloro-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 116850280
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
(2R)-2-amino-2-(3-chloro-4-methoxyphenyl)ethanol
CID 42579768
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
5-amino-5-(3-chloro-4-methoxyphenyl)pentan-2-one
CID 116940666
5-amino-5-(3-chloro-4-methoxyphenyl)pentanamide
CID 54927664

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid?
The IUPAC name of 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid (CID 66090246) is 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid.
What is the SMILES notation for 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid?
The canonical SMILES for 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid is COc1ccc(C(CC(=O)O)C(C)(C)N)cc1Cl.
What is the InChIKey of 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid?
The InChIKey is QQEBAUAAFXLRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,15)9(7-12(16)17)8-4-5-11(18-3)10(14)6-8/h4-6,9H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid?
4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid is sourced from PubChem (CID 66090246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).