3-acetamido-3-(3-methylphenyl)propanoic acid

C12H15NO3 — CID 63650206

IUPAC3-acetamido-3-(3-methylphenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H15NO3/c1-8-4-3-5-10(6-8)11(7-12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXDLBTMJOYJJEPU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.65
Rot. Bonds4

About 3-acetamido-3-(3-methylphenyl)propanoic acid

3-acetamido-3-(3-methylphenyl)propanoic acid (PubChem CID 63650206) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-acetamido-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(3-methylphenyl)propanoic acid
PubChem CID63650206
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-acetamido-3-(3-methylphenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H15NO3/c1-8-4-3-5-10(6-8)11(7-12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyXDLBTMJOYJJEPU-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
3-(butanoylamino)-3-(3-methylphenyl)propanoic acid
CID 112508722
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
N-[(1S)-1-(3-methylphenyl)-2-nitroethyl]acetamide
CID 134954394
(3S)-3-acetamido-N-(3-methylphenyl)-3-phenylpropanamide
CID 8713924
N-[1-(3-methylphenyl)-2-(4-methylphenyl)sulfanylethyl]acetamide
CID 177471445
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(3-methylphenyl)propanoic acid (CID 63650206) is 3-acetamido-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(3-methylphenyl)propanoic acid is CC(=O)NC(CC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-acetamido-3-(3-methylphenyl)propanoic acid?
The InChIKey is XDLBTMJOYJJEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-4-3-5-10(6-8)11(7-12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-3-(3-methylphenyl)propanoic acid?
3-acetamido-3-(3-methylphenyl)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 63650206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).