4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid

C9H13NO3 — CID 145386687

IUPAC4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid
SMILESC=C/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C9H13NO3/c1-2-3-5-8(11)10-7-4-6-9(12)13/h2-3,5H,1,4,6-7H2,(H,10,11)(H,12,13)/b5-3+
InChIKeySNFSGRYZNITDCE-HWKANZROSA-N
MW183.21 g/mol
LogP0.71
Rot. Bonds6

About 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid

4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid (PubChem CID 145386687) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid
PubChem CID145386687
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid
SMILESC=C/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C9H13NO3/c1-2-3-5-8(11)10-7-4-6-9(12)13/h2-3,5H,1,4,6-7H2,(H,10,11)(H,12,13)/b5-3+
InChIKeySNFSGRYZNITDCE-HWKANZROSA-N
XLogP0.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid
CID 91530019
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
CID 131887558
CID 131887558
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
hexanedioic acid;penta-1,3-diene
CID 174652823
4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119352381
buta-1,3-diene;decanedioic acid
CID 87614862
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid
CID 85353016
4-(prop-2-enoylamino)butanamide
CID 60864661

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid (CID 145386687) is 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid is C=C/C=C/C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid?
The InChIKey is SNFSGRYZNITDCE-HWKANZROSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-5-8(11)10-7-4-6-9(12)13/h2-3,5H,1,4,6-7H2,(H,10,11)(H,12,13)/b5-3+.
What are the key properties of 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid?
4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid is sourced from PubChem (CID 145386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).