(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C25H33N3O3S — CID 70212757

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNN2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H33N3O3S/c1-18-8-4-5-9-20(18)22-16-19(17-26-28-13-6-3-7-14-28)10-11-21(22)24(29)27-23(25(30)31)12-15-32-2/h4-5,8-11,16,23,26H,3,6-7,12-15,17H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyIJRRCRAECIJONZ-QHCPKHFHSA-N
MW455.62 g/mol
LogP4.09
Rot. Bonds10

About (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70212757) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID70212757
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CNN2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H33N3O3S/c1-18-8-4-5-9-20(18)22-16-19(17-26-28-13-6-3-7-14-28)10-11-21(22)24(29)27-23(25(30)31)12-15-32-2/h4-5,8-11,16,23,26H,3,6-7,12-15,17H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1
InChIKeyIJRRCRAECIJONZ-QHCPKHFHSA-N
XLogP4.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

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
(2S)-2-[[4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953489
2-[[4-[[butyl(2-piperidin-1-ylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 18361075
lithium 2-[[2-(2-methylphenyl)-4-[2-(2-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001442
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-[[2-(2-methylphenyl)-4-[(2-propylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699616
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70212757) is (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CNN2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IJRRCRAECIJONZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-18-8-4-5-9-20(18)22-16-19(17-26-28-13-6-3-7-14-28)10-11-21(22)24(29)27-23(25(30)31)12-15-32-2/h4-5,8-11,16,23,26H,3,6-7,12-15,17H2,1-2H3,(H,27,29)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 455.62 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-[(piperidin-1-ylamino)methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70212757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).