2-(3-methylbut-2-enoylamino)pentanedioic acid

C10H15NO5 — CID 60832486

IUPAC2-(3-methylbut-2-enoylamino)pentanedioic acid
SMILESCC(C)=CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h5,7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyBSCZIFCAZGQAJE-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.39
Rot. Bonds6

About 2-(3-methylbut-2-enoylamino)pentanedioic acid

2-(3-methylbut-2-enoylamino)pentanedioic acid (PubChem CID 60832486) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(3-methylbut-2-enoylamino)pentanedioic acid
PubChem CID60832486
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-(3-methylbut-2-enoylamino)pentanedioic acid
SMILESCC(C)=CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h5,7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyBSCZIFCAZGQAJE-UHFFFAOYSA-N
XLogP0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methylbut-2-enoylamino)pentanedioic 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

4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid
CID 61243633
(2S)-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 107564530
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
CID 90258545

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoylamino)pentanedioic acid?
The IUPAC name of 2-(3-methylbut-2-enoylamino)pentanedioic acid (CID 60832486) is 2-(3-methylbut-2-enoylamino)pentanedioic acid.
What is the SMILES notation for 2-(3-methylbut-2-enoylamino)pentanedioic acid?
The canonical SMILES for 2-(3-methylbut-2-enoylamino)pentanedioic acid is CC(C)=CC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methylbut-2-enoylamino)pentanedioic acid?
The InChIKey is BSCZIFCAZGQAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h5,7H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(3-methylbut-2-enoylamino)pentanedioic acid?
2-(3-methylbut-2-enoylamino)pentanedioic acid has a molecular weight of 229.23 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoylamino)pentanedioic acid is sourced from PubChem (CID 60832486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).