3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid

C10H12ClNO4 — CID 117366506

IUPAC3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(C(N)CC(=O)O)c1O
InChIInChI=1S/C10H12ClNO4/c1-16-8-3-5(11)2-6(10(8)15)7(12)4-9(13)14/h2-3,7,15H,4,12H2,1H3,(H,13,14)
InChIKeyNDOXBSYJHTXXNT-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.53
Rot. Bonds4

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

3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 117366506) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID117366506
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)cc(C(N)CC(=O)O)c1O
InChIInChI=1S/C10H12ClNO4/c1-16-8-3-5(11)2-6(10(8)15)7(12)4-9(13)14/h2-3,7,15H,4,12H2,1H3,(H,13,14)
InChIKeyNDOXBSYJHTXXNT-UHFFFAOYSA-N
XLogP1.53
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117455854
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid (CID 117366506) is 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(Cl)cc(C(N)CC(=O)O)c1O.
What is the InChIKey of 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is NDOXBSYJHTXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-16-8-3-5(11)2-6(10(8)15)7(12)4-9(13)14/h2-3,7,15H,4,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid?
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 245.66 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117366506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).