4-acetamido-4-methylpentanoic acid

C8H15NO3 — CID 23009239

IUPAC4-acetamido-4-methylpentanoic acid
SMILESCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C8H15NO3/c1-6(10)9-8(2,3)5-4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyISHJNTUZKXHQTK-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.77
Rot. Bonds4

About 4-acetamido-4-methylpentanoic acid

4-acetamido-4-methylpentanoic acid (PubChem CID 23009239) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-acetamido-4-methylpentanoic acid.

Molecular Properties

Compound Name4-acetamido-4-methylpentanoic acid
PubChem CID23009239
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-acetamido-4-methylpentanoic acid
SMILESCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C8H15NO3/c1-6(10)9-8(2,3)5-4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyISHJNTUZKXHQTK-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(tert-Butylamino)-4-oxobutanoic acid
CID 245009
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-Methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
CID 103309167
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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-4-methylpentanoic acid?
The IUPAC name of 4-acetamido-4-methylpentanoic acid (CID 23009239) is 4-acetamido-4-methylpentanoic acid.
What is the SMILES notation for 4-acetamido-4-methylpentanoic acid?
The canonical SMILES for 4-acetamido-4-methylpentanoic acid is CC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-acetamido-4-methylpentanoic acid?
The InChIKey is ISHJNTUZKXHQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(10)9-8(2,3)5-4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 4-acetamido-4-methylpentanoic acid?
4-acetamido-4-methylpentanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-4-methylpentanoic acid is sourced from PubChem (CID 23009239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).