4-(2-prop-2-enylpent-4-enoylamino)butanoic acid

C12H19NO3 — CID 119352381

IUPAC4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
SMILESC=CCC(CC=C)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H19NO3/c1-3-6-10(7-4-2)12(16)13-9-5-8-11(14)15/h3-4,10H,1-2,5-9H2,(H,13,16)(H,14,15)
InChIKeyXZUUZJZQKQVVPN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.74
Rot. Bonds9

About 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid

4-(2-prop-2-enylpent-4-enoylamino)butanoic acid (PubChem CID 119352381) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
PubChem CID119352381
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
SMILESC=CCC(CC=C)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H19NO3/c1-3-6-10(7-4-2)12(16)13-9-5-8-11(14)15/h3-4,10H,1-2,5-9H2,(H,13,16)(H,14,15)
InChIKeyXZUUZJZQKQVVPN-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid
CID 91530019
3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119347682
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
CID 107471722
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
3-(2-acetamidopent-4-enoylamino)propanoic acid
CID 129260462
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
N-(2-amino-2-methylpropyl)-2-prop-2-enylpent-4-enamide;hydrochloride
CID 119626920
4-(2,4-dimethylpent-4-enoylamino)butanoic acid
CID 120684446
10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-prop-2-enyldecanoic acid
CID 138632585
4-(tridecanoylamino)butanoic acid
CID 164851630
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
The IUPAC name of 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid (CID 119352381) is 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid.
What is the SMILES notation for 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
The canonical SMILES for 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid is C=CCC(CC=C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
The InChIKey is XZUUZJZQKQVVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-6-10(7-4-2)12(16)13-9-5-8-11(14)15/h3-4,10H,1-2,5-9H2,(H,13,16)(H,14,15).
What are the key properties of 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
4-(2-prop-2-enylpent-4-enoylamino)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enylpent-4-enoylamino)butanoic acid is sourced from PubChem (CID 119352381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).