2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid

C20H22N2O4 — CID 119351562

IUPAC2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid
SMILESCC(=O)NC(CC(=O)Nc1cccc(CC(=O)O)c1)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O4/c1-13-6-8-16(9-7-13)18(21-14(2)23)12-19(24)22-17-5-3-4-15(10-17)11-20(25)26/h3-10,18H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyKHKPCNITDUZEOA-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.83
Rot. Bonds7

About 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid

2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid (PubChem CID 119351562) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid
PubChem CID119351562
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid
SMILESCC(=O)NC(CC(=O)Nc1cccc(CC(=O)O)c1)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O4/c1-13-6-8-16(9-7-13)18(21-14(2)23)12-19(24)22-17-5-3-4-15(10-17)11-20(25)26/h3-10,18H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyKHKPCNITDUZEOA-UHFFFAOYSA-N
XLogP2.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-acetamido-N-(3-methylphenyl)-3-phenylpropanamide
CID 8713924
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-N,N-dimethylbenzamide
CID 46420486
3-acetamido-N-[3-[(dimethylamino)methyl]phenyl]-3-phenylpropanamide
CID 86931913
3-acetamido-3-(4-methylphenyl)-N-pyridin-4-ylpropanamide
CID 51314411
3-acetamido-N-(3,4-difluorophenyl)-3-(4-methylphenyl)propanamide
CID 51195190
3-acetamido-N-(3,5-dichlorophenyl)-3-(4-methylphenyl)propanamide
CID 55377328
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-N-(3-bromophenyl)-3-phenylpropanamide
CID 22107830
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid (CID 119351562) is 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid is CC(=O)NC(CC(=O)Nc1cccc(CC(=O)O)c1)c1ccc(C)cc1.
What is the InChIKey of 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid?
The InChIKey is KHKPCNITDUZEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-6-8-16(9-7-13)18(21-14(2)23)12-19(24)22-17-5-3-4-15(10-17)11-20(25)26/h3-10,18H,11-12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid?
2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid has a molecular weight of 354.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119351562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).