2-acetamido-3-(4-methylphenyl)propanoic acid

C12H15NO3 — CID 4528620

IUPAC2-acetamido-3-(4-methylphenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDTXURQXKJWPBIA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.13
Rot. Bonds4

About 2-acetamido-3-(4-methylphenyl)propanoic acid

2-acetamido-3-(4-methylphenyl)propanoic acid (PubChem CID 4528620) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylphenyl)propanoic acid
PubChem CID4528620
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-acetamido-3-(4-methylphenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDTXURQXKJWPBIA-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-acetamido-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 6710868
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-acetamido-3-[4-[bis(hydroxymethyl)silyloxy]phenyl]propanoic acid
CID 154730946
2-[bis(phosphanyl)phosphanylamino]-3-(4-methylphenyl)propanoic acid
CID 59607691
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylphenyl)propanoic acid (CID 4528620) is 2-acetamido-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylphenyl)propanoic acid is CC(=O)NC(Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methylphenyl)propanoic acid?
The InChIKey is DTXURQXKJWPBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-5-10(6-4-8)7-11(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 2-acetamido-3-(4-methylphenyl)propanoic acid?
2-acetamido-3-(4-methylphenyl)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 4528620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).