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

C12H15ClN2O4 — CID 56593693

IUPAC2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)c(CC(N)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O4/c13-8-3-7(5-10(15)12(18)19)6(4-9(8)14)1-2-11(16)17/h3-4,10H,1-2,5,14-15H2,(H,16,17)(H,18,19)
InChIKeyYNUDJQISHJDEAI-UHFFFAOYSA-N
MW286.72 g/mol
LogP0.89
Rot. Bonds6

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

2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid (PubChem CID 56593693) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid
PubChem CID56593693
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)c(CC(N)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O4/c13-8-3-7(5-10(15)12(18)19)6(4-9(8)14)1-2-11(16)17/h3-4,10H,1-2,5,14-15H2,(H,16,17)(H,18,19)
InChIKeyYNUDJQISHJDEAI-UHFFFAOYSA-N
XLogP0.89
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4-Nitrophenyl)propionic Acid
CID 53393826
2-Amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid
CID 56593692
(2R)-2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid
CID 56593848
(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid
CID 118722886
(2S)-2-azaniumyl-3-[2-(2-carboxylatoethyl)-5-chloro-4-nitrophenyl]propanoate
CID 72200646
[(1S)-1-carboxy-2-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]ethyl]azanium
CID 78225294
2-Amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22184554
(R)-2-amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionic acid
CID 68590975
ethyl (2S)-2-amino-3-[4-amino-3-chloro-2-(trifluoromethyl)phenyl]propanoate
CID 90991267
2-Amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 174480159
(2R)-2-amino-5-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 174493544
(2S)-2-amino-2-(4-amino-5-chloro-2-fluorophenyl)acetic acid
CID 66512459

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid (CID 56593693) is 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid is Nc1cc(CCC(=O)O)c(CC(N)C(=O)O)cc1Cl.
What is the InChIKey of 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid?
The InChIKey is YNUDJQISHJDEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-8-3-7(5-10(15)12(18)19)6(4-9(8)14)1-2-11(16)17/h3-4,10H,1-2,5,14-15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid?
2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid has a molecular weight of 286.72 g/mol, XLogP of 0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-amino-2-(2-carboxyethyl)-5-chlorophenyl]propanoic acid is sourced from PubChem (CID 56593693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).