2-phenyl-2-(2-propylpentanoylamino)propanoic acid

C17H25NO3 — CID 82984964

IUPAC2-phenyl-2-(2-propylpentanoylamino)propanoic acid
SMILESCCCC(CCC)C(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-9-13(10-5-2)15(19)18-17(3,16(20)21)14-11-7-6-8-12-14/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXKZUOLZJHLTXQG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.32
Rot. Bonds8

About 2-phenyl-2-(2-propylpentanoylamino)propanoic acid

2-phenyl-2-(2-propylpentanoylamino)propanoic acid (PubChem CID 82984964) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-phenyl-2-(2-propylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-2-(2-propylpentanoylamino)propanoic acid
PubChem CID82984964
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-phenyl-2-(2-propylpentanoylamino)propanoic acid
SMILESCCCC(CCC)C(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-9-13(10-5-2)15(19)18-17(3,16(20)21)14-11-7-6-8-12-14/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXKZUOLZJHLTXQG-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2S)-2-aminopentanoyl]amino]-2-phenylpropanoic acid
CID 103870869
2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-phenylpropanoic acid
CID 76944505
2-[(5-amino-2-methylpentanoyl)amino]-2-phenylpropanoic acid
CID 115867310
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 55078201
(2S)-2-(carbamoylamino)-2-phenylpropanoic acid
CID 94456492
2-[[butan-2-yl(methyl)carbamoyl]amino]-2-phenylpropanoic acid
CID 62489409
2-ethyl-N-(2-phenylpropan-2-yl)butanamide
CID 13142331
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-2-phenylpropanoic acid
CID 62834631
(2S)-2-benzamido-2-phenylpropanoic acid
CID 10967539
2-[[2-(methylamino)acetyl]amino]-2-phenylpropanoic acid
CID 55078720

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(2-propylpentanoylamino)propanoic acid?
The IUPAC name of 2-phenyl-2-(2-propylpentanoylamino)propanoic acid (CID 82984964) is 2-phenyl-2-(2-propylpentanoylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-2-(2-propylpentanoylamino)propanoic acid?
The canonical SMILES for 2-phenyl-2-(2-propylpentanoylamino)propanoic acid is CCCC(CCC)C(=O)NC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(2-propylpentanoylamino)propanoic acid?
The InChIKey is XKZUOLZJHLTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-9-13(10-5-2)15(19)18-17(3,16(20)21)14-11-7-6-8-12-14/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-phenyl-2-(2-propylpentanoylamino)propanoic acid?
2-phenyl-2-(2-propylpentanoylamino)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(2-propylpentanoylamino)propanoic acid is sourced from PubChem (CID 82984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).