4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene

C15H31N3O5 — CID 143315737

IUPAC4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene
SMILESC=CC.CC(=O)NCCCC=O.CN.O=CNCCCC(=O)O
InChIInChI=1S/C6H11NO2.C5H9NO3.C3H6.CH5N/c1-6(9)7-4-2-3-5-8;7-4-6-3-1-2-5(8)9;1-3-2;1-2/h5H,2-4H2,1H3,(H,7,9);4H,1-3H2,(H,6,7)(H,8,9);3H,1H2,2H3;2H2,1H3
InChIKeyFUHMCBGZFNHDFJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.47
Rot. Bonds9

About 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene

4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene (PubChem CID 143315737) has the molecular formula C15H31N3O5 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene.

Molecular Properties

Compound Name4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene
PubChem CID143315737
Molecular FormulaC15H31N3O5
Molecular Weight333.43 g/mol
Exact Mass333.23
IUPAC Name4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene
SMILESC=CC.CC(=O)NCCCC=O.CN.O=CNCCCC(=O)O
InChIInChI=1S/C6H11NO2.C5H9NO3.C3H6.CH5N/c1-6(9)7-4-2-3-5-8;7-4-6-3-1-2-5(8)9;1-3-2;1-2/h5H,2-4H2,1H3,(H,7,9);4H,1-3H2,(H,6,7)(H,8,9);3H,1H2,2H3;2H2,1H3
InChIKeyFUHMCBGZFNHDFJ-UHFFFAOYSA-N
XLogP0.47
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene?
The IUPAC name of 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene (CID 143315737) is 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene.
What is the SMILES notation for 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene?
The canonical SMILES for 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene is C=CC.CC(=O)NCCCC=O.CN.O=CNCCCC(=O)O.
What is the InChIKey of 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene?
The InChIKey is FUHMCBGZFNHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C5H9NO3.C3H6.CH5N/c1-6(9)7-4-2-3-5-8;7-4-6-3-1-2-5(8)9;1-3-2;1-2/h5H,2-4H2,1H3,(H,7,9);4H,1-3H2,(H,6,7)(H,8,9);3H,1H2,2H3;2H2,1H3.
What are the key properties of 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene?
4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene has a molecular weight of 333.43 g/mol, XLogP of 0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamidobutanoic acid;methanamine;N-(4-oxobutyl)acetamide;prop-1-ene is sourced from PubChem (CID 143315737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).