2-(2-methylpropanoylamino)-3-phenylpropanoic acid

C13H17NO3 — CID 11118012

IUPAC2-(2-methylpropanoylamino)-3-phenylpropanoic acid
SMILESCC(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(2)12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWJCPHVOETGDIKT-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.45
Rot. Bonds5

About 2-(2-methylpropanoylamino)-3-phenylpropanoic acid

2-(2-methylpropanoylamino)-3-phenylpropanoic acid (PubChem CID 11118012) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-3-phenylpropanoic acid
PubChem CID11118012
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(2-methylpropanoylamino)-3-phenylpropanoic acid
SMILESCC(C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(2)12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyWJCPHVOETGDIKT-UHFFFAOYSA-N
XLogP1.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2-methylpropanoylamino)-3-phenylpropanoic acid (CID 11118012) is 2-(2-methylpropanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-methylpropanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-methylpropanoylamino)-3-phenylpropanoic acid is CC(C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methylpropanoylamino)-3-phenylpropanoic acid?
The InChIKey is WJCPHVOETGDIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-methylpropanoylamino)-3-phenylpropanoic acid?
2-(2-methylpropanoylamino)-3-phenylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 11118012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).