2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid

C13H18ClNO3 — CID 112519884

IUPAC2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
SMILESCOc1cc(C)c(Cl)cc1CCCC(N)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-8-6-12(18-2)9(7-10(8)14)4-3-5-11(15)13(16)17/h6-7,11H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyKXTMBMAQIVPWBI-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.39
Rot. Bonds6

About 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid

2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid (PubChem CID 112519884) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
PubChem CID112519884
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
SMILESCOc1cc(C)c(Cl)cc1CCCC(N)C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-8-6-12(18-2)9(7-10(8)14)4-3-5-11(15)13(16)17/h6-7,11H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyKXTMBMAQIVPWBI-UHFFFAOYSA-N
XLogP2.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
2-amino-5-(5-ethyl-2-methoxyphenyl)pentanoic acid
CID 115005494
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
CID 83937566
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
CID 83937570

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid?
The IUPAC name of 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid (CID 112519884) is 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid.
What is the SMILES notation for 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid?
The canonical SMILES for 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid is COc1cc(C)c(Cl)cc1CCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid?
The InChIKey is KXTMBMAQIVPWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8-6-12(18-2)9(7-10(8)14)4-3-5-11(15)13(16)17/h6-7,11H,3-5,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid?
2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid is sourced from PubChem (CID 112519884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).