2-[3-(4-methylphenyl)propanoylamino]acetic acid

C12H15NO3 — CID 43354539

IUPAC2-[3-(4-methylphenyl)propanoylamino]acetic acid
SMILESCc1ccc(CCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyGAFYDSBFZUJAIL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.13
Rot. Bonds5

About 2-[3-(4-methylphenyl)propanoylamino]acetic acid

2-[3-(4-methylphenyl)propanoylamino]acetic acid (PubChem CID 43354539) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)propanoylamino]acetic acid
PubChem CID43354539
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[3-(4-methylphenyl)propanoylamino]acetic acid
SMILESCc1ccc(CCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyGAFYDSBFZUJAIL-UHFFFAOYSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
2-[1-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]cyclobutyl]acetic acid
CID 119217757
N-[(2R)-2-hydroxypropyl]-3-(4-methylphenyl)propanamide
CID 83032441
(4-methylphenyl) 2-(3-phenylpropanoylamino)acetate
CID 110670571
N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
CID 19220427
3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
CID 119254809
N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 24660004
N,3-bis(4-methylphenyl)propanamide
CID 19220434
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]acetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)propanoylamino]acetic acid (CID 43354539) is 2-[3-(4-methylphenyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)propanoylamino]acetic acid is Cc1ccc(CCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)propanoylamino]acetic acid?
The InChIKey is GAFYDSBFZUJAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(4-methylphenyl)propanoylamino]acetic acid?
2-[3-(4-methylphenyl)propanoylamino]acetic acid has a molecular weight of 221.26 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)propanoylamino]acetic acid is sourced from PubChem (CID 43354539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).