2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid

C15H21NO3 — CID 55102814

IUPAC2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
SMILESCCC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-15(2,3)14(19)16-12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYINAEYWJCYIAJL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds6

About 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid

2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid (PubChem CID 55102814) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
PubChem CID55102814
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid
SMILESCCC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-15(2,3)14(19)16-12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYINAEYWJCYIAJL-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-amino-2-ethylbutanoyl)amino]-3-phenylpropanoic acid
CID 103868984
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
CID 115432257
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 175805985
2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410
2-[[2-methyl-2-(2-methyl-6-oxo-1-pyridinyl)propanoyl]amino]-3-phenylpropanoic acid
CID 82031626
(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-phenylpropanoic acid
CID 61174366
(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 11473902
2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoic acid
CID 72975437

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid (CID 55102814) is 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid is CCC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid?
The InChIKey is YINAEYWJCYIAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-15(2,3)14(19)16-12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid?
2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 55102814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).