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

C13H17NO3 — CID 4245294

IUPAC3-(2-methylpropanoylamino)-3-phenylpropanoic acid
SMILESCC(C)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)13(17)14-11(8-12(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyMXINFBPZEKFXRI-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.97
Rot. Bonds5

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

3-(2-methylpropanoylamino)-3-phenylpropanoic acid (PubChem CID 4245294) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(2-methylpropanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylpropanoylamino)-3-phenylpropanoic acid
PubChem CID4245294
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(2-methylpropanoylamino)-3-phenylpropanoic acid
SMILESCC(C)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(2)13(17)14-11(8-12(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyMXINFBPZEKFXRI-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-methylpropanoylamino)-3-phenylpropanoic acid (CID 4245294) is 3-(2-methylpropanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methylpropanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-methylpropanoylamino)-3-phenylpropanoic acid is CC(C)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methylpropanoylamino)-3-phenylpropanoic acid?
The InChIKey is MXINFBPZEKFXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)13(17)14-11(8-12(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-(2-methylpropanoylamino)-3-phenylpropanoic acid?
3-(2-methylpropanoylamino)-3-phenylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 4245294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).