(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid

C11H18N2O4 — CID 58637736

IUPAC(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@@H](C)CC(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-5-9(13-8(3)14)11(17)12-7(2)6-10(15)16/h4,7,9H,1,5-6H2,2-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-,9?/m0/s1
InChIKeyNWMQUAIZWVTTOL-JAVCKPHESA-N
MW242.27 g/mol
LogP0.05
Rot. Bonds7

About (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid

(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid (PubChem CID 58637736) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
PubChem CID58637736
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
SMILESC=CCC(NC(C)=O)C(=O)N[C@@H](C)CC(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-5-9(13-8(3)14)11(17)12-7(2)6-10(15)16/h4,7,9H,1,5-6H2,2-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-,9?/m0/s1
InChIKeyNWMQUAIZWVTTOL-JAVCKPHESA-N
XLogP0.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-acetamidopent-4-enoylamino)butanoic acid?
The IUPAC name of (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid (CID 58637736) is (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid.
What is the SMILES notation for (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid?
The canonical SMILES for (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid is C=CCC(NC(C)=O)C(=O)N[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid?
The InChIKey is NWMQUAIZWVTTOL-JAVCKPHESA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-5-9(13-8(3)14)11(17)12-7(2)6-10(15)16/h4,7,9H,1,5-6H2,2-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-,9?/m0/s1.
What are the key properties of (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid?
(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid is sourced from PubChem (CID 58637736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).