3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid

C6H9NO4 — CID 129012090

IUPAC3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/O
InChIInChI=1S/C6H9NO4/c8-4-2-5(9)7-3-1-6(10)11/h2,4,8H,1,3H2,(H,7,9)(H,10,11)/b4-2+
InChIKeyJSTVMMCOJAAFLP-DUXPYHPUSA-N
MW159.14 g/mol
LogP-0.35
Rot. Bonds4

About 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid

3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid (PubChem CID 129012090) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid
PubChem CID129012090
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/O
InChIInChI=1S/C6H9NO4/c8-4-2-5(9)7-3-1-6(10)11/h2,4,8H,1,3H2,(H,7,9)(H,10,11)/b4-2+
InChIKeyJSTVMMCOJAAFLP-DUXPYHPUSA-N
XLogP-0.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid (CID 129012090) is 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C=C/O.
What is the InChIKey of 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid?
The InChIKey is JSTVMMCOJAAFLP-DUXPYHPUSA-N. The full InChI is InChI=1S/C6H9NO4/c8-4-2-5(9)7-3-1-6(10)11/h2,4,8H,1,3H2,(H,7,9)(H,10,11)/b4-2+.
What are the key properties of 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-hydroxyprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 129012090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).