3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid

C9H11ClN2O2 — CID 155128029

IUPAC3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1cncc(Cl)c1)C(=O)O
InChIInChI=1S/C9H11ClN2O2/c1-11-8(9(13)14)3-6-2-7(10)5-12-4-6/h2,4-5,8,11H,3H2,1H3,(H,13,14)
InChIKeyADWBTDFAGCSOEL-UHFFFAOYSA-N
MW214.65 g/mol
LogP0.95
Rot. Bonds4

About 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid

3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid (PubChem CID 155128029) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid
PubChem CID155128029
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid
SMILESCNC(Cc1cncc(Cl)c1)C(=O)O
InChIInChI=1S/C9H11ClN2O2/c1-11-8(9(13)14)3-6-2-7(10)5-12-4-6/h2,4-5,8,11H,3H2,1H3,(H,13,14)
InChIKeyADWBTDFAGCSOEL-UHFFFAOYSA-N
XLogP0.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
methyl 2-(5-chloro-3-pyridinyl)acetate
CID 91594815
(2S)-2-(methylamino)-3-(3-pyridin-4-ylphenyl)propanoic acid
CID 162376820
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid (CID 155128029) is 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid is CNC(Cc1cncc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid?
The InChIKey is ADWBTDFAGCSOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-11-8(9(13)14)3-6-2-7(10)5-12-4-6/h2,4-5,8,11H,3H2,1H3,(H,13,14).
What are the key properties of 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid?
3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid has a molecular weight of 214.65 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 155128029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).