lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid

C30H41LiNO4S+ — CID 22014108

IUPAClithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C)C(=O)c1ccc(COCCCC2CCCCC2)cc1-c1ccccc1C.[Li+]
InChIInChI=1S/C30H41NO4S.Li/c1-22-10-7-8-14-25(22)27-20-24(21-35-18-9-13-23-11-5-4-6-12-23)15-16-26(27)29(32)31(2)28(30(33)34)17-19-36-3;/h7-8,10,14-16,20,23,28H,4-6,9,11-13,17-19,21H2,1-3H3,(H,33,34);/q;+1
InChIKeyPIPMWFQIIABXJM-UHFFFAOYSA-N
MW518.67 g/mol
LogP3.82
Rot. Bonds13

About lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid

lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 22014108) has the molecular formula C30H41LiNO4S+ and a molecular weight of 518.67 g/mol. Its IUPAC name is lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid
PubChem CID22014108
Molecular FormulaC30H41LiNO4S+
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Namelithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C)C(=O)c1ccc(COCCCC2CCCCC2)cc1-c1ccccc1C.[Li+]
InChIInChI=1S/C30H41NO4S.Li/c1-22-10-7-8-14-25(22)27-20-24(21-35-18-9-13-23-11-5-4-6-12-23)15-16-26(27)29(32)31(2)28(30(33)34)17-19-36-3;/h7-8,10,14-16,20,23,28H,4-6,9,11-13,17-19,21H2,1-3H3,(H,33,34);/q;+1
InChIKeyPIPMWFQIIABXJM-UHFFFAOYSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;(2S)-2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid;hydride
CID 173281976
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
CID 172865368
CID 172865368
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propoxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948716
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
lithium;(2S)-2-[[4-[2-(benzenesulfonyl)-4-cyclohexylbutyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282447

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid (CID 22014108) is lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(C)C(=O)c1ccc(COCCCC2CCCCC2)cc1-c1ccccc1C.[Li+].
What is the InChIKey of lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is PIPMWFQIIABXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4S.Li/c1-22-10-7-8-14-25(22)27-20-24(21-35-18-9-13-23-11-5-4-6-12-23)15-16-26(27)29(32)31(2)28(30(33)34)17-19-36-3;/h7-8,10,14-16,20,23,28H,4-6,9,11-13,17-19,21H2,1-3H3,(H,33,34);/q;+1.
What are the key properties of lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid?
lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 518.67 g/mol, XLogP of 3.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-(3-cyclohexylpropoxymethyl)-2-(2-methylphenyl)benzoyl]-methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).