3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid

C13H16ClNO4 — CID 18956360

IUPAC3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(Cl)cc1CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-7(12(16)17)4-8-2-3-10(14)5-9(8)6-11(15)13(18)19/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBNIUWKDQSPDQSY-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.56
Rot. Bonds6

About 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid

3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid (PubChem CID 18956360) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
PubChem CID18956360
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(Cl)cc1CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-7(12(16)17)4-8-2-3-10(14)5-9(8)6-11(15)13(18)19/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBNIUWKDQSPDQSY-UHFFFAOYSA-N
XLogP1.56
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.56
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
3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
CID 18956372
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
3-amino-4-(4-chloro-2-methylphenyl)butan-2-one
CID 83639669
2-amino-3-(5-chloro-2-hydroxy-3-propan-2-ylphenyl)propanoic acid
CID 117397830
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid (CID 18956360) is 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid is CC(Cc1ccc(Cl)cc1CC(N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid?
The InChIKey is BNIUWKDQSPDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(12(16)17)4-8-2-3-10(14)5-9(8)6-11(15)13(18)19/h2-3,5,7,11H,4,6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid?
3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18956360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).