2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid

C9H7Cl4NO2 — CID 86089013

IUPAC2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C9H7Cl4NO2/c10-4-1-3(2-5(14)9(15)16)6(11)8(13)7(4)12/h1,5H,2,14H2,(H,15,16)
InChIKeyGFSHDTAAIOEKMT-UHFFFAOYSA-N
MW302.97 g/mol
LogP3.25
Rot. Bonds3

About 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid

2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid (PubChem CID 86089013) has the molecular formula C9H7Cl4NO2 and a molecular weight of 302.97 g/mol. Its IUPAC name is 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid
PubChem CID86089013
Molecular FormulaC9H7Cl4NO2
Molecular Weight302.97 g/mol
Exact Mass300.92
IUPAC Name2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C9H7Cl4NO2/c10-4-1-3(2-5(14)9(15)16)6(11)8(13)7(4)12/h1,5H,2,14H2,(H,15,16)
InChIKeyGFSHDTAAIOEKMT-UHFFFAOYSA-N
XLogP3.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.97
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid
CID 18956364
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-amino-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 130041515
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
(2R)-2-amino-3-(5-borono-2-chlorophenyl)propanoic acid
CID 167431302
(2R)-2-amino-3-(5-chloro-2-fluoro-3-pyridinyl)propanoic acid
CID 130749995
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid (CID 86089013) is 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid is NC(Cc1cc(Cl)c(Cl)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid?
The InChIKey is GFSHDTAAIOEKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl4NO2/c10-4-1-3(2-5(14)9(15)16)6(11)8(13)7(4)12/h1,5H,2,14H2,(H,15,16).
What are the key properties of 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid?
2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid has a molecular weight of 302.97 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid is sourced from PubChem (CID 86089013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).