(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid

C12H14N2O4 — CID 114004802

IUPAC(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1cccnc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14N2O4/c15-7-5-10(12(17)18)14-11(16)4-3-9-2-1-6-13-8-9/h1-4,6,8,10,15H,5,7H2,(H,14,16)(H,17,18)/b4-3+/t10-/m0/s1
InChIKeyDUEBLEQWQLUXNF-FSIBCCDJSA-N
MW250.25 g/mol
LogP0.05
Rot. Bonds6

About (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid (PubChem CID 114004802) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
PubChem CID114004802
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
SMILESO=C(/C=C/c1cccnc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14N2O4/c15-7-5-10(12(17)18)14-11(16)4-3-9-2-1-6-13-8-9/h1-4,6,8,10,15H,5,7H2,(H,14,16)(H,17,18)/b4-3+/t10-/m0/s1
InChIKeyDUEBLEQWQLUXNF-FSIBCCDJSA-N
XLogP0.05
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284148
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
(2R)-4-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 107823734
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid (CID 114004802) is (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid is O=C(/C=C/c1cccnc1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
The InChIKey is DUEBLEQWQLUXNF-FSIBCCDJSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-7-5-10(12(17)18)14-11(16)4-3-9-2-1-6-13-8-9/h1-4,6,8,10,15H,5,7H2,(H,14,16)(H,17,18)/b4-3+/t10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 114004802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).