2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C29H34N2O3S — CID 20699616

IUPAC2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCc1ccccc1NCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C29H34N2O3S/c1-4-9-22-11-6-8-13-26(22)30-19-21-14-15-24(25(18-21)23-12-7-5-10-20(23)2)28(32)31-27(29(33)34)16-17-35-3/h5-8,10-15,18,27,30H,4,9,16-17,19H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyIYINZNSULNVXDR-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.16
Rot. Bonds12

About 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20699616) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20699616
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCc1ccccc1NCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C29H34N2O3S/c1-4-9-22-11-6-8-13-26(22)30-19-21-14-15-24(25(18-21)23-12-7-5-10-20(23)2)28(32)31-27(29(33)34)16-17-35-3/h5-8,10-15,18,27,30H,4,9,16-17,19H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyIYINZNSULNVXDR-UHFFFAOYSA-N
XLogP6.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
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
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
(2S)-2-[[2-(2-methylphenyl)-4-[2-(2-phenoxyphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67632998
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70212757
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953522
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
2-[[4-[(2-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014187

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20699616) is 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCc1ccccc1NCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IYINZNSULNVXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-4-9-22-11-6-8-13-26(22)30-19-21-14-15-24(25(18-21)23-12-7-5-10-20(23)2)28(32)31-27(29(33)34)16-17-35-3/h5-8,10-15,18,27,30H,4,9,16-17,19H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 490.67 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20699616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).