2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid

C14H19NO3 — CID 85054099

IUPAC2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid
SMILESCC(C)c1cccc(C(C)C(=O)NCC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9(2)11-5-4-6-12(7-11)10(3)14(18)15-8-13(16)17/h4-7,9-10H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMKWRXPWENAYKAH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds5

About 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid

2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid (PubChem CID 85054099) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid
PubChem CID85054099
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid
SMILESCC(C)c1cccc(C(C)C(=O)NCC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9(2)11-5-4-6-12(7-11)10(3)14(18)15-8-13(16)17/h4-7,9-10H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMKWRXPWENAYKAH-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-aminophenyl)-N-(2-phenylpropyl)propanamide
CID 106591039
2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
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4-(2-naphthalen-2-ylpropanoylamino)butanoic acid
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2-methyl-N-[1-(3-propan-2-ylphenyl)ethyl]propanamide
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CID 119500340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid (CID 85054099) is 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid is CC(C)c1cccc(C(C)C(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid?
The InChIKey is MKWRXPWENAYKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)11-5-4-6-12(7-11)10(3)14(18)15-8-13(16)17/h4-7,9-10H,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid?
2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid is sourced from PubChem (CID 85054099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).