4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid

C12H16ClNO4 — CID 113438941

IUPAC4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
SMILESCOc1cc(Cl)cc(CC(N)CCC(=O)O)c1O
InChIInChI=1S/C12H16ClNO4/c1-18-10-6-8(13)4-7(12(10)17)5-9(14)2-3-11(15)16/h4,6,9,17H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyVALCQEXTFPWRQY-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.79
Rot. Bonds6

About 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid

4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid (PubChem CID 113438941) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
PubChem CID113438941
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
SMILESCOc1cc(Cl)cc(CC(N)CCC(=O)O)c1O
InChIInChI=1S/C12H16ClNO4/c1-18-10-6-8(13)4-7(12(10)17)5-9(14)2-3-11(15)16/h4,6,9,17H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyVALCQEXTFPWRQY-UHFFFAOYSA-N
XLogP1.79
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoate
CID 112694609
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
2-[carboxymethyl-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 104667211
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117395312
2,6-bis(2-aminobutyl)-4-chlorophenol
CID 170888954

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid?
The IUPAC name of 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid (CID 113438941) is 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid.
What is the SMILES notation for 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid?
The canonical SMILES for 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid is COc1cc(Cl)cc(CC(N)CCC(=O)O)c1O.
What is the InChIKey of 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid?
The InChIKey is VALCQEXTFPWRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-18-10-6-8(13)4-7(12(10)17)5-9(14)2-3-11(15)16/h4,6,9,17H,2-3,5,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid?
4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid has a molecular weight of 273.72 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid is sourced from PubChem (CID 113438941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).