3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid

C15H18N2O4 — CID 2249983

IUPAC3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C15H18N2O4/c1-10(2)13(15(21)16-9-8-12(18)19)17-14(20)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyZQWUDIOCFORJQL-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.30
Rot. Bonds6

About 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid

3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid (PubChem CID 2249983) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid
PubChem CID2249983
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C15H18N2O4/c1-10(2)13(15(21)16-9-8-12(18)19)17-14(20)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyZQWUDIOCFORJQL-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid (CID 2249983) is 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid is CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid?
The InChIKey is ZQWUDIOCFORJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)13(15(21)16-9-8-12(18)19)17-14(20)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19).
What are the key properties of 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid?
3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzamido-3-methylbut-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 2249983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).