2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid

C13H23NO4 — CID 114265376

IUPAC2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid
SMILESCC(CC(O)C(C)(C)C)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C13H23NO4/c1-12(2,3)9(15)7-13(4,11(17)18)10(16)14-8-5-6-8/h8-9,15H,5-7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyYBDOLABFPUPNBG-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.15
Rot. Bonds5

About 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid

2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid (PubChem CID 114265376) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid
PubChem CID114265376
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid
SMILESCC(CC(O)C(C)(C)C)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C13H23NO4/c1-12(2,3)9(15)7-13(4,11(17)18)10(16)14-8-5-6-8/h8-9,15H,5-7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyYBDOLABFPUPNBG-UHFFFAOYSA-N
XLogP1.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylcarbamoyl)-5,5,5-trifluoro-4-hydroxy-2-methylpentanoic acid
CID 114900368
2-(cyclopropylcarbamoyl)-4-hydroxy-5-(2-methoxyethoxy)-2-methylpentanoic acid
CID 106993165
2-(cyclopropylcarbamoyl)-2-methylpentanoic acid
CID 114900437
2-(cyclopropylcarbamoyl)-4-hydroxy-2,4-dimethylpentanoic acid
CID 114900486
2-(cyclopropylcarbamoyl)-2-methylundecanoic acid
CID 114900288
2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid
CID 106460149
3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
CID 114900279
3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid
CID 114900280
N'-cyclopropyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]oxamide
CID 95984687
2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900410
3-(cyclopropylamino)-2-methyl-3-oxo-2-(1,3-thiazol-5-ylmethyl)propanoic acid
CID 114900382
N-cyclopropyl-3,4,4-trimethylpentanamide
CID 63820853

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid?
The IUPAC name of 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid (CID 114265376) is 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid.
What is the SMILES notation for 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid?
The canonical SMILES for 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid is CC(CC(O)C(C)(C)C)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid?
The InChIKey is YBDOLABFPUPNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)9(15)7-13(4,11(17)18)10(16)14-8-5-6-8/h8-9,15H,5-7H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid?
2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid is sourced from PubChem (CID 114265376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).