2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine

C29H36N2O4S — CID 22014263

IUPAC2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
SMILESCN(C)OCc1ccccc1.CSCCC(NC(=O)c1ccc(C)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C20H23NO3S.C9H13NO/c1-13-8-9-16(17(12-13)15-7-5-4-6-14(15)2)19(22)21-18(20(23)24)10-11-25-3;1-10(2)11-8-9-6-4-3-5-7-9/h4-9,12,18H,10-11H2,1-3H3,(H,21,22)(H,23,24);3-7H,8H2,1-2H3
InChIKeyLZAGJTDOQKXWBT-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.59
Rot. Bonds10

About 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine

2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine (PubChem CID 22014263) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
PubChem CID22014263
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
SMILESCN(C)OCc1ccccc1.CSCCC(NC(=O)c1ccc(C)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C20H23NO3S.C9H13NO/c1-13-8-9-16(17(12-13)15-7-5-4-6-14(15)2)19(22)21-18(20(23)24)10-11-25-3;1-10(2)11-8-9-6-4-3-5-7-9/h4-9,12,18H,10-11H2,1-3H3,(H,21,22)(H,23,24);3-7H,8H2,1-2H3
InChIKeyLZAGJTDOQKXWBT-UHFFFAOYSA-N
XLogP5.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine with MolForge

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Related Compounds

2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
(2S)-2-[[4-[[3-(dimethylamino)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20640695
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
CID 70226529
CID 70226529
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine?
The IUPAC name of 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine (CID 22014263) is 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine.
What is the SMILES notation for 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine?
The canonical SMILES for 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine is CN(C)OCc1ccccc1.CSCCC(NC(=O)c1ccc(C)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine?
The InChIKey is LZAGJTDOQKXWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S.C9H13NO/c1-13-8-9-16(17(12-13)15-7-5-4-6-14(15)2)19(22)21-18(20(23)24)10-11-25-3;1-10(2)11-8-9-6-4-3-5-7-9/h4-9,12,18H,10-11H2,1-3H3,(H,21,22)(H,23,24);3-7H,8H2,1-2H3.
What are the key properties of 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine?
2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine has a molecular weight of 508.68 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine is sourced from PubChem (CID 22014263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).