3-(pentan-2-ylcarbamoyl)but-3-enoic acid

C10H17NO3 — CID 139663087

IUPAC3-(pentan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)CCC
InChIInChI=1S/C10H17NO3/c1-4-5-8(3)11-10(14)7(2)6-9(12)13/h8H,2,4-6H2,1,3H3,(H,11,14)(H,12,13)
InChIKeyXMXPKHFESYXUOY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds6

About 3-(pentan-2-ylcarbamoyl)but-3-enoic acid

3-(pentan-2-ylcarbamoyl)but-3-enoic acid (PubChem CID 139663087) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(pentan-2-ylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(pentan-2-ylcarbamoyl)but-3-enoic acid
PubChem CID139663087
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-(pentan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)CCC
InChIInChI=1S/C10H17NO3/c1-4-5-8(3)11-10(14)7(2)6-9(12)13/h8H,2,4-6H2,1,3H3,(H,11,14)(H,12,13)
InChIKeyXMXPKHFESYXUOY-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze 3-(pentan-2-ylcarbamoyl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
CID 155467744
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid
CID 44757268
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
3-(Ethylcarbamoyl)but-3-enoic acid
CID 19792300
4-(Butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid
CID 19890480
4-(Butylamino)-2-methylidene-4-oxobutanoic acid
CID 20344492
3-(Prop-2-enylcarbamoyl)but-3-enoic acid
CID 21489717
2-Methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 22053966
3-(Methylcarbamoyl)but-3-enoic acid
CID 53707065
3-(Butylcarbamoyl)but-3-enoic acid
CID 53986384
3-(Dibutylcarbamoyl)but-3-enoic acid
CID 54154977
4-(Hexylamino)-2-methylidene-4-oxobutanoic acid
CID 71428965

Frequently Asked Questions

What is the IUPAC name of 3-(pentan-2-ylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(pentan-2-ylcarbamoyl)but-3-enoic acid (CID 139663087) is 3-(pentan-2-ylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(pentan-2-ylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(pentan-2-ylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)NC(C)CCC.
What is the InChIKey of 3-(pentan-2-ylcarbamoyl)but-3-enoic acid?
The InChIKey is XMXPKHFESYXUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-8(3)11-10(14)7(2)6-9(12)13/h8H,2,4-6H2,1,3H3,(H,11,14)(H,12,13).
What are the key properties of 3-(pentan-2-ylcarbamoyl)but-3-enoic acid?
3-(pentan-2-ylcarbamoyl)but-3-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentan-2-ylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 139663087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).