3-amino-3-(2-chloro-3-pyridinyl)propanoic acid

C8H9ClN2O2 — CID 53417344

IUPAC3-amino-3-(2-chloro-3-pyridinyl)propanoic acid
SMILESNC(CC(=O)O)c1cccnc1Cl
InChIInChI=1S/C8H9ClN2O2/c9-8-5(2-1-3-11-8)6(10)4-7(12)13/h1-3,6H,4,10H2,(H,12,13)
InChIKeyGSEPWXQOPVEDFD-UHFFFAOYSA-N
MW200.63 g/mol
LogP1.21
Rot. Bonds3

About 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid

3-amino-3-(2-chloro-3-pyridinyl)propanoic acid (PubChem CID 53417344) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-chloro-3-pyridinyl)propanoic acid
PubChem CID53417344
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name3-amino-3-(2-chloro-3-pyridinyl)propanoic acid
SMILESNC(CC(=O)O)c1cccnc1Cl
InChIInChI=1S/C8H9ClN2O2/c9-8-5(2-1-3-11-8)6(10)4-7(12)13/h1-3,6H,4,10H2,(H,12,13)
InChIKeyGSEPWXQOPVEDFD-UHFFFAOYSA-N
XLogP1.21
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
(3R)-3-amino-3-(2-fluoro-3-pyridinyl)propanoic acid
CID 55293106
3-amino-3-quinolin-8-ylpropanoic acid
CID 53441937
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966
(3R)-3-amino-3-(6-bromo-2-chloro-3-pyridinyl)propanoic acid
CID 130627537
(1R)-1-(2-chloro-3-pyridinyl)butan-1-amine
CID 55277738
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
(3S)-3-amino-3-(5-amino-2-chloro-3-pyridinyl)propanoic acid
CID 130667167
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
(3R)-3-amino-3-(2-chloro-3-pyridinyl)propanenitrile;hydrochloride
CID 171260290
methyl 2-amino-2-(2-chloro-3-pyridinyl)acetate
CID 130059341
(1R)-1-(2-chloro-3-pyridinyl)hexan-1-amine
CID 171198991

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid (CID 53417344) is 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid is NC(CC(=O)O)c1cccnc1Cl.
What is the InChIKey of 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid?
The InChIKey is GSEPWXQOPVEDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-8-5(2-1-3-11-8)6(10)4-7(12)13/h1-3,6H,4,10H2,(H,12,13).
What are the key properties of 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid?
3-amino-3-(2-chloro-3-pyridinyl)propanoic acid has a molecular weight of 200.63 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-3-pyridinyl)propanoic acid is sourced from PubChem (CID 53417344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).