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

C9H15NO3 — CID 58070894

IUPAC(3S)-3-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)N[C@@H](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)/t7-/m0/s1
InChIKeyBEDXZFMVCZUYKQ-ZETCQYMHSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds6

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

(3S)-3-(pent-4-enoylamino)butanoic acid (PubChem CID 58070894) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3S)-3-(pent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(pent-4-enoylamino)butanoic acid
PubChem CID58070894
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3S)-3-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)N[C@@H](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)/t7-/m0/s1
InChIKeyBEDXZFMVCZUYKQ-ZETCQYMHSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(pent-4-enoylamino)butanoic acid?
The IUPAC name of (3S)-3-(pent-4-enoylamino)butanoic acid (CID 58070894) is (3S)-3-(pent-4-enoylamino)butanoic acid.
What is the SMILES notation for (3S)-3-(pent-4-enoylamino)butanoic acid?
The canonical SMILES for (3S)-3-(pent-4-enoylamino)butanoic acid is C=CCCC(=O)N[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-(pent-4-enoylamino)butanoic acid?
The InChIKey is BEDXZFMVCZUYKQ-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of (3S)-3-(pent-4-enoylamino)butanoic acid?
(3S)-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 (3S)-3-(pent-4-enoylamino)butanoic acid is sourced from PubChem (CID 58070894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).