4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid

C12H23NO3 — CID 62042182

IUPAC4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid
SMILESCC(C)(C)CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23NO3/c1-11(2,3)8-9(14)13-12(4,5)7-6-10(15)16/h6-8H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyLYUOXRFLESUPRU-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds5

About 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid

4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid (PubChem CID 62042182) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid
PubChem CID62042182
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid
SMILESCC(C)(C)CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23NO3/c1-11(2,3)8-9(14)13-12(4,5)7-6-10(15)16/h6-8H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyLYUOXRFLESUPRU-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,4-Trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 137446586
4-Acetamido-4-ethylhexanoic acid
CID 129819080
Methyl 4-acetamido-4-methylpentanoate
CID 154707019
4-Methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid
CID 62043260
4-Methyl-4-(trifluoroacetamido)pentanoic acid
CID 62043301
4-Methyl-4-(4,4,4-trifluorobutanoylamino)pentanoic acid
CID 65711506
4-[(2,2-Difluoroacetyl)amino]-4-methylpentanoic acid
CID 103513244
4-Methyl-4-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid
CID 103804076
4-Methyl-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 108093321
4-Methyl-4-[(3,3,3-trifluoro-2-methylpropanoyl)amino]pentanoic acid
CID 119357751
4-Methyl-4-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]pentanoic acid
CID 121905404
2,4-Dimethyl-4-(trifluoroacetamido)pentanoic acid
CID 165914222

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid (CID 62042182) is 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid is CC(C)(C)CC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid?
The InChIKey is LYUOXRFLESUPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)8-9(14)13-12(4,5)7-6-10(15)16/h6-8H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid?
4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).