4-[[(E)-but-2-enoyl]amino]butanoic acid

C8H13NO3 — CID 24695574

IUPAC4-[[(E)-but-2-enoyl]amino]butanoic acid
SMILESC/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-2-4-7(10)9-6-3-5-8(11)12/h2,4H,3,5-6H2,1H3,(H,9,10)(H,11,12)/b4-2+
InChIKeyPFMDNXRYSQHUFH-DUXPYHPUSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds5

About 4-[[(E)-but-2-enoyl]amino]butanoic acid

4-[[(E)-but-2-enoyl]amino]butanoic acid (PubChem CID 24695574) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-[[(E)-but-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-but-2-enoyl]amino]butanoic acid
PubChem CID24695574
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-[[(E)-but-2-enoyl]amino]butanoic acid
SMILESC/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C8H13NO3/c1-2-4-7(10)9-6-3-5-8(11)12/h2,4H,3,5-6H2,1H3,(H,9,10)(H,11,12)/b4-2+
InChIKeyPFMDNXRYSQHUFH-DUXPYHPUSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
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'}

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Related Compounds

4-(Prop-2-enamido)butanoic acid
CID 324232
Stk003242
CID 5157666
(2Z)-4-[(3-Carboxypropyl)amino]-4-oxo-2-butenoic acid
CID 11008966
4-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]butanoic acid
CID 14329800
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-Methylidene-4-(prop-2-enoylamino)butanoic acid
CID 21652522
3-[[(E)-but-2-enoyl]amino]propanoic acid
CID 24706280
2-[[(E)-but-2-enoyl]amino]butanoic acid
CID 43469605
4-(3-Carboxyprop-2-enoylamino)-2-methylbutanoic acid
CID 53919322
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
4-(4-Ethylhexa-2,4-dienoylamino)butanoic acid
CID 54188624
3-(But-2-enoylamino)propanoic acid
CID 54507045

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-but-2-enoyl]amino]butanoic acid (CID 24695574) is 4-[[(E)-but-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-but-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-but-2-enoyl]amino]butanoic acid is C/C=C/C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(E)-but-2-enoyl]amino]butanoic acid?
The InChIKey is PFMDNXRYSQHUFH-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-4-7(10)9-6-3-5-8(11)12/h2,4H,3,5-6H2,1H3,(H,9,10)(H,11,12)/b4-2+.
What are the key properties of 4-[[(E)-but-2-enoyl]amino]butanoic acid?
4-[[(E)-but-2-enoyl]amino]butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 24695574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).