(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C28H37N2O3S- — CID 91931203

IUPAC(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-]
InChIInChI=1S/C28H38N2O3S/c1-20-8-6-7-11-23(20)25-18-22(19-29-16-14-21-9-4-3-5-10-21)12-13-24(25)27(31)30-26(28(32)33)15-17-34-2/h6-8,11-13,18,21,26,29H,3-5,9-10,14-17,19H2,1-2H3,(H,30,31)(H,32,33)/p-1/t26-/m0/s1
InChIKeyAITRSUMFMXLCFQ-SANMLTNESA-M
MW481.68 g/mol
LogP4.32
Rot. Bonds12

About (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91931203) has the molecular formula C28H37N2O3S- and a molecular weight of 481.68 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91931203
Molecular FormulaC28H37N2O3S-
Molecular Weight481.68 g/mol
Exact Mass481.25
IUPAC Name(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-]
InChIInChI=1S/C28H38N2O3S/c1-20-8-6-7-11-23(20)25-18-22(19-29-16-14-21-9-4-3-5-10-21)12-13-24(25)27(31)30-26(28(32)33)15-17-34-2/h6-8,11-13,18,21,26,29H,3-5,9-10,14-17,19H2,1-2H3,(H,30,31)(H,32,33)/p-1/t26-/m0/s1
InChIKeyAITRSUMFMXLCFQ-SANMLTNESA-M
XLogP4.32
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10815574
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
2-[[4-[[(1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699097
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
lithium;2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282446
(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54080186
methyl (2S)-2-[[4-[[[(3R)-1-cyclohexylpentan-3-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91135185
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282447
lithium (2S)-2-[[4-(3-cyclohexylprop-1-enyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227621
2-[[4-[[butyl(cyclohexylmethyl)amino]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648744
lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 91931203) is (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(CNCCC2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is AITRSUMFMXLCFQ-SANMLTNESA-M. The full InChI is InChI=1S/C28H38N2O3S/c1-20-8-6-7-11-23(20)25-18-22(19-29-16-14-21-9-4-3-5-10-21)12-13-24(25)27(31)30-26(28(32)33)15-17-34-2/h6-8,11-13,18,21,26,29H,3-5,9-10,14-17,19H2,1-2H3,(H,30,31)(H,32,33)/p-1/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 481.68 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-cyclohexylethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91931203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).