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

C12H13ClN2O6 — CID 56593692

IUPAC2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)
InChIKeyDRCLPFURMHGQPC-UHFFFAOYSA-N
MW316.70 g/mol
LogP1.22
Rot. Bonds7

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

2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid (PubChem CID 56593692) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid
PubChem CID56593692
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIInChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)
InChIKeyDRCLPFURMHGQPC-UHFFFAOYSA-N
XLogP1.22
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid (CID 56593692) is 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid is NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid?
The InChIKey is DRCLPFURMHGQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid?
2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid has a molecular weight of 316.70 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-carboxyethyl)-5-chloro-4-nitrophenyl]propanoic acid is sourced from PubChem (CID 56593692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).