(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid

C12H16N2O4 — CID 107834523

IUPAC(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
SMILESO=C(CCc1cccnc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H16N2O4/c15-10(12(17)18)5-7-14-11(16)4-3-9-2-1-6-13-8-9/h1-2,6,8,10,15H,3-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyZDJHPRZUGVTKEY-JTQLQIEISA-N
MW252.27 g/mol
LogP-0.03
Rot. Bonds7

About (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid

(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid (PubChem CID 107834523) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
PubChem CID107834523
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid
SMILESO=C(CCc1cccnc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H16N2O4/c15-10(12(17)18)5-7-14-11(16)4-3-9-2-1-6-13-8-9/h1-2,6,8,10,15H,3-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyZDJHPRZUGVTKEY-JTQLQIEISA-N
XLogP-0.03
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 114006677
N-(3,3-difluoro-2-hydroxypropyl)-3-pyridin-3-ylpropanamide
CID 103769874
N-[2-(benzenesulfinyl)ethyl]-3-pyridin-3-ylpropanamide
CID 56787037
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
N-(2-ethylbutyl)-3-pyridin-3-ylpropanamide
CID 115612776
N-[2-(2,4-dichlorophenyl)ethyl]-3-pyridin-3-ylpropanamide
CID 9269490
N-prop-2-enyl-3-pyridin-3-ylpropanamide
CID 60667734
3-(3,4-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
CID 91761122
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-pyridin-3-ylpropanamide
CID 111566159
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-pyridin-3-ylpropanamide
CID 91790137
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid (CID 107834523) is (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid is O=C(CCc1cccnc1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid?
The InChIKey is ZDJHPRZUGVTKEY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c15-10(12(17)18)5-7-14-11(16)4-3-9-2-1-6-13-8-9/h1-2,6,8,10,15H,3-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid?
(2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(3-pyridin-3-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 107834523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).