2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid

C17H25NO3 — CID 65261163

IUPAC2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
SMILESCC(C)(NC(=O)CCCc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C17H25NO3/c1-16(2,15(20)21)17(3,4)18-14(19)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,8,11-12H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyFHDMCWKEVALGSX-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.01
Rot. Bonds7

About 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid

2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid (PubChem CID 65261163) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
PubChem CID65261163
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
SMILESCC(C)(NC(=O)CCCc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C17H25NO3/c1-16(2,15(20)21)17(3,4)18-14(19)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,8,11-12H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyFHDMCWKEVALGSX-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-(4-phenylbutanoylamino)propanoic acid
CID 43341227
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
2,2,3-trimethyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 65266103
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
CID 61120224
N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
CID 114153222
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65350217
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
5-bromo-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 107910587
N-methyl-9-phenylnonanamide
CID 118028570
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid (CID 65261163) is 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid is CC(C)(NC(=O)CCCc1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid?
The InChIKey is FHDMCWKEVALGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2,15(20)21)17(3,4)18-14(19)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,8,11-12H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid?
2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 65261163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).