2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid

C8H13NO4 — CID 24691147

IUPAC2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESC/C=C/C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C8H13NO4/c1-3-4-6(11)9-7(5(2)10)8(12)13/h3-5,7,10H,1-2H3,(H,9,11)(H,12,13)/b4-3+
InChIKeyLCJGEIHCZKHVPU-ONEGZZNKSA-N
MW187.19 g/mol
LogP-0.49
Rot. Bonds4

About 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid

2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid (PubChem CID 24691147) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid
PubChem CID24691147
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid
SMILESC/C=C/C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C8H13NO4/c1-3-4-6(11)9-7(5(2)10)8(12)13/h3-5,7,10H,1-2H3,(H,9,11)(H,12,13)/b4-3+
InChIKeyLCJGEIHCZKHVPU-ONEGZZNKSA-N
XLogP-0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 22870977
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CID 28173751
N-Acryloyl-D-threonine
CID 139592594
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3-Hydroxy-2-(prop-2-enoylamino)butanoic acid
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CID 18798162
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CID 19905223
2-[[(E)-but-2-enoyl]amino]butanoic acid
CID 43469605
(2S,3R)-3-hydroxy-2-(2-methylprop-2-enoylamino)butanoic acid
CID 53687652
(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid
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(2S,3R)-3-hydroxy-2-(tetradeca-2,4,6,8-tetraenoylamino)butanoic acid
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CID 74875351

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid (CID 24691147) is 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid is C/C=C/C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LCJGEIHCZKHVPU-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-6(11)9-7(5(2)10)8(12)13/h3-5,7,10H,1-2H3,(H,9,11)(H,12,13)/b4-3+.
What are the key properties of 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid?
2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 24691147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).