3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid

C22H26N2O5 — CID 119196515

IUPAC3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(=O)NC(CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C)c1ccc(C)cc1
InChIInChI=1S/C22H26N2O5/c1-13(2)29-20-10-9-17(22(27)28)11-19(20)24-21(26)12-18(23-15(4)25)16-7-5-14(3)6-8-16/h5-11,13,18H,12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyMQRONRJQOOVURM-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.69
Rot. Bonds8

About 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid

3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196515) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196515
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(=O)NC(CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C)c1ccc(C)cc1
InChIInChI=1S/C22H26N2O5/c1-13(2)29-20-10-9-17(22(27)28)11-19(20)24-21(26)12-18(23-15(4)25)16-7-5-14(3)6-8-16/h5-11,13,18H,12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyMQRONRJQOOVURM-UHFFFAOYSA-N
XLogP3.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid with MolForge

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Related Compounds

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196317
3-[[2-(4-methylphenoxy)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196498
methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate
CID 55531525
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 55786201
3-acetamido-N-(2-hydroxy-4-methylphenyl)-3-(4-methylphenyl)propanamide
CID 46690602
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
3-acetamido-3-(4-methylphenyl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 46691343
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
CID 8920175
3-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686170
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196515) is 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid is CC(=O)NC(CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C)c1ccc(C)cc1.
What is the InChIKey of 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is MQRONRJQOOVURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13(2)29-20-10-9-17(22(27)28)11-19(20)24-21(26)12-18(23-15(4)25)16-7-5-14(3)6-8-16/h5-11,13,18H,12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).