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

C13H15Cl2NO4 — CID 18956366

IUPAC3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(Cl)c(Cl)cc1CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-6(12(17)18)2-7-3-9(14)10(15)4-8(7)5-11(16)13(19)20/h3-4,6,11H,2,5,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyFBIMHTKBCDHHNS-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.21
Rot. Bonds6

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

3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid (PubChem CID 18956366) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
PubChem CID18956366
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(Cl)c(Cl)cc1CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-6(12(17)18)2-7-3-9(14)10(15)4-8(7)5-11(16)13(19)20/h3-4,6,11H,2,5,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyFBIMHTKBCDHHNS-UHFFFAOYSA-N
XLogP2.21
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360
2-amino-3-[2-(2-carboxyethyl)-4,5-dichlorophenyl]propanoic acid
CID 18956364
3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
CID 18956372
2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid
CID 86089013
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid (CID 18956366) is 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid is CC(Cc1cc(Cl)c(Cl)cc1CC(N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid?
The InChIKey is FBIMHTKBCDHHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-6(12(17)18)2-7-3-9(14)10(15)4-8(7)5-11(16)13(19)20/h3-4,6,11H,2,5,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid?
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid has a molecular weight of 320.17 g/mol, XLogP of 2.21, 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)-4,5-dichlorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18956366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).