2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid

C12H13Cl2NO4 — CID 18956364

IUPAC2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)cc1CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c13-8-3-6(1-2-11(16)17)7(4-9(8)14)5-10(15)12(18)19/h3-4,10H,1-2,5,15H2,(H,16,17)(H,18,19)
InChIKeyHRNMOWKFJHVJFE-UHFFFAOYSA-N
MW306.15 g/mol
LogP1.97
Rot. Bonds6

About 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid

2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid (PubChem CID 18956364) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid
PubChem CID18956364
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)cc1CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c13-8-3-6(1-2-11(16)17)7(4-9(8)14)5-10(15)12(18)19/h3-4,10H,1-2,5,15H2,(H,16,17)(H,18,19)
InChIKeyHRNMOWKFJHVJFE-UHFFFAOYSA-N
XLogP1.97
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid
CID 86089013
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
2-amino-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 130041515
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
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
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
3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid (CID 18956364) is 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid is NC(Cc1cc(Cl)c(Cl)cc1CCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid?
The InChIKey is HRNMOWKFJHVJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c13-8-3-6(1-2-11(16)17)7(4-9(8)14)5-10(15)12(18)19/h3-4,10H,1-2,5,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid?
2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid has a molecular weight of 306.15 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 18956364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).