(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid

C11H12N2O4 — CID 80750784

IUPAC(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1cccnc1)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H12N2O4/c14-7-9(11(16)17)13-10(15)4-3-8-2-1-5-12-6-8/h1-6,9,14H,7H2,(H,13,15)(H,16,17)/b4-3+/t9-/m1/s1
InChIKeyAMTOGGKNVWYWII-CDAZIORVSA-N
MW236.23 g/mol
LogP-0.34
Rot. Bonds5

About (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid

(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid (PubChem CID 80750784) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
PubChem CID80750784
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1cccnc1)N[C@H](CO)C(=O)O
InChIInChI=1S/C11H12N2O4/c14-7-9(11(16)17)13-10(15)4-3-8-2-1-5-12-6-8/h1-6,9,14H,7H2,(H,13,15)(H,16,17)/b4-3+/t9-/m1/s1
InChIKeyAMTOGGKNVWYWII-CDAZIORVSA-N
XLogP-0.34
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284148
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid (CID 80750784) is (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid is O=C(/C=C/c1cccnc1)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid?
The InChIKey is AMTOGGKNVWYWII-CDAZIORVSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-7-9(11(16)17)13-10(15)4-3-8-2-1-5-12-6-8/h1-6,9,14H,7H2,(H,13,15)(H,16,17)/b4-3+/t9-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid?
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid has a molecular weight of 236.23 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 80750784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).