3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid

C10H17NO3 — CID 43361047

IUPAC3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
SMILESCC/C=C(\C)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-7(2)10(14)11-8(3)6-9(12)13/h5,8H,4,6H2,1-3H3,(H,11,14)(H,12,13)/b7-5+
InChIKeyHUKQSXYCOXIKMW-FNORWQNLSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid

3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid (PubChem CID 43361047) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
PubChem CID43361047
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
SMILESCC/C=C(\C)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-7(2)10(14)11-8(3)6-9(12)13/h5,8H,4,6H2,1-3H3,(H,11,14)(H,12,13)/b7-5+
InChIKeyHUKQSXYCOXIKMW-FNORWQNLSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125944
3-[(5-Acetyloxy-3-methylpent-2-enoyl)amino]propanoic acid
CID 76019650
Pestalotiopamide E
CID 139588752
(E)-4-(2-carboxyethylamino)-2-(1-fluoroethyl)-4-oxobut-2-enoic acid
CID 89343573
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid
CID 121464220
3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid
CID 167115978
4-(Butylamino)-2-ethyl-4-oxobut-2-enoic acid
CID 53721105
6-Methyl-1,2,3,6-tetrahydropyridine-5-carboxylic acid
CID 53893821
2-(5-Oxo-1,2-dihydropyrrol-2-yl)acetic acid
CID 69499110
4-[[(2E)-3,7-dimethylocta-2,6-dienoyl]amino]butanoic acid
CID 71767312
3-[[(2E,3Z)-2-ethylidene-5-methylhexa-3,5-dienoyl]amino]propanoic acid
CID 88586359
2-Methylidene-3-(prop-2-enoylamino)butanoic acid
CID 88653690

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid (CID 43361047) is 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid is CC/C=C(\C)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The InChIKey is HUKQSXYCOXIKMW-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-7(2)10(14)11-8(3)6-9(12)13/h5,8H,4,6H2,1-3H3,(H,11,14)(H,12,13)/b7-5+.
What are the key properties of 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43361047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).