4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid

C24H24N2O4 — CID 40843286

IUPAC4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](NCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-16-8-13-21(30-2)20(14-16)26-23(27)22(18-6-4-3-5-7-18)25-15-17-9-11-19(12-10-17)24(28)29/h3-14,22,25H,15H2,1-2H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyANXFGAABLYTXOR-QFIPXVFZSA-N
MW404.47 g/mol
LogP4.17
Rot. Bonds8

About 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid

4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid (PubChem CID 40843286) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid
PubChem CID40843286
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](NCc1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-16-8-13-21(30-2)20(14-16)26-23(27)22(18-6-4-3-5-7-18)25-15-17-9-11-19(12-10-17)24(28)29/h3-14,22,25H,15H2,1-2H3,(H,26,27)(H,28,29)/t22-/m0/s1
InChIKeyANXFGAABLYTXOR-QFIPXVFZSA-N
XLogP4.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2434114
(2R)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(thiophen-2-ylmethylamino)acetamide
CID 8512914
(2S)-N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]-2-phenylacetamide
CID 7928830
(2R)-N-(2-methoxy-5-methylphenyl)-2-(2-methylbutan-2-ylamino)-2-phenylacetamide
CID 9267285
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3,3-dimethylbutanoate
CID 7950653
1-N-benzyl-4-N-(2-methoxy-5-methylphenyl)benzene-1,4-dicarboxamide
CID 109046739
(2S)-2-[[(1R)-1-cyclopropyl-2-methoxyethyl]amino]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 97238931
(2R)-N-(2,5-dimethylphenyl)-2-(2-methoxyanilino)-2-phenylacetamide
CID 9345391
1-(2-methoxy-5-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 6467864
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 8015324

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid (CID 40843286) is 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid is COc1ccc(C)cc1NC(=O)[C@@H](NCc1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid?
The InChIKey is ANXFGAABLYTXOR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-16-8-13-21(30-2)20(14-16)26-23(27)22(18-6-4-3-5-7-18)25-15-17-9-11-19(12-10-17)24(28)29/h3-14,22,25H,15H2,1-2H3,(H,26,27)(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid?
4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 40843286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).