2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione

C15H24N2O5 — CID 174776333

IUPAC2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione
SMILESCCCCCC(=O)NC(C(=O)O)C(C)C.O=C1C=CC(=O)N1
InChIInChI=1S/C11H21NO3.C4H3NO2/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15;6-3-1-2-4(7)5-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15);1-2H,(H,5,6,7)
InChIKeyHQPNOCDPDHTODW-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.99
Rot. Bonds7

About 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione

2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione (PubChem CID 174776333) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione
PubChem CID174776333
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione
SMILESCCCCCC(=O)NC(C(=O)O)C(C)C.O=C1C=CC(=O)N1
InChIInChI=1S/C11H21NO3.C4H3NO2/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15;6-3-1-2-4(7)5-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15);1-2H,(H,5,6,7)
InChIKeyHQPNOCDPDHTODW-UHFFFAOYSA-N
XLogP0.99
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
hexanehydrazide;pyrrole-2,5-dione
CID 175186516
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732

Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione?
The IUPAC name of 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione (CID 174776333) is 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione?
The canonical SMILES for 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione is CCCCCC(=O)NC(C(=O)O)C(C)C.O=C1C=CC(=O)N1.
What is the InChIKey of 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione?
The InChIKey is HQPNOCDPDHTODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C4H3NO2/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15;6-3-1-2-4(7)5-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15);1-2H,(H,5,6,7).
What are the key properties of 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione?
2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione has a molecular weight of 312.37 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)-3-methylbutanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 174776333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).