3-(pent-4-enoylamino)butanoic acid

C9H15NO3 — CID 62683470

IUPAC3-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-8(11)10-7(2)6-9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyBEDXZFMVCZUYKQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds6

About 3-(pent-4-enoylamino)butanoic acid

3-(pent-4-enoylamino)butanoic acid (PubChem CID 62683470) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(pent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-(pent-4-enoylamino)butanoic acid
PubChem CID62683470
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-8(11)10-7(2)6-9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyBEDXZFMVCZUYKQ-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-aminopropan-2-yl]pent-4-enamide
CID 104872907
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
3-(heptanoylamino)butanoic acid
CID 43360958
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
N-heptan-2-ylhept-6-enamide
CID 166754138
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
3-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61160431
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119347682
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
CID 146471608
3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 61160050
3-(3-aminobutanoylamino)butanoic acid
CID 61160048

Frequently Asked Questions

What is the IUPAC name of 3-(pent-4-enoylamino)butanoic acid?
The IUPAC name of 3-(pent-4-enoylamino)butanoic acid (CID 62683470) is 3-(pent-4-enoylamino)butanoic acid.
What is the SMILES notation for 3-(pent-4-enoylamino)butanoic acid?
The canonical SMILES for 3-(pent-4-enoylamino)butanoic acid is C=CCCC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-(pent-4-enoylamino)butanoic acid?
The InChIKey is BEDXZFMVCZUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-8(11)10-7(2)6-9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(pent-4-enoylamino)butanoic acid?
3-(pent-4-enoylamino)butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-4-enoylamino)butanoic acid is sourced from PubChem (CID 62683470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).