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

C12H16ClNO3 — CID 66098134

IUPAC4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(C)N)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(14)9(6-12(15)16)8-3-4-11(17-2)10(13)5-8/h3-5,7,9H,6,14H2,1-2H3,(H,15,16)
InChIKeyOLEYHIPFFDNQNF-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.25
Rot. Bonds5

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

4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid (PubChem CID 66098134) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
PubChem CID66098134
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
SMILESCOc1ccc(C(CC(=O)O)C(C)N)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(14)9(6-12(15)16)8-3-4-11(17-2)10(13)5-8/h3-5,7,9H,6,14H2,1-2H3,(H,15,16)
InChIKeyOLEYHIPFFDNQNF-UHFFFAOYSA-N
XLogP2.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
CID 66090246
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
3-amino-3-(3-chloro-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 116850280
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
CID 82349179
methyl 5-amino-5-(3-chloro-4-methoxyphenyl)-3-methylpentanoate
CID 62941825
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
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid?
The IUPAC name of 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid (CID 66098134) is 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid.
What is the SMILES notation for 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid?
The canonical SMILES for 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid is COc1ccc(C(CC(=O)O)C(C)N)cc1Cl.
What is the InChIKey of 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid?
The InChIKey is OLEYHIPFFDNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(14)9(6-12(15)16)8-3-4-11(17-2)10(13)5-8/h3-5,7,9H,6,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid?
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.25, 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)pentanoic acid is sourced from PubChem (CID 66098134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).