lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C28H34LiN2O4S2+ — CID 22014012

IUPAClithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(C(C)(C)C)s1.[Li+]
InChIInChI=1S/C28H34N2O4S2.Li/c1-17-9-7-8-10-19(17)21-15-18(24(34-5)23-16-29-27(36-23)28(2,3)4)11-12-20(21)25(31)30-22(26(32)33)13-14-35-6;/h7-12,15-16,22,24H,13-14H2,1-6H3,(H,30,31)(H,32,33);/q;+1
InChIKeyCRANMOHJPUAMIL-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.09
Rot. Bonds10

About lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014012) has the molecular formula C28H34LiN2O4S2+ and a molecular weight of 533.67 g/mol. Its IUPAC name is lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22014012
Molecular FormulaC28H34LiN2O4S2+
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Namelithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(C(C)(C)C)s1.[Li+]
InChIInChI=1S/C28H34N2O4S2.Li/c1-17-9-7-8-10-19(17)21-15-18(24(34-5)23-16-29-27(36-23)28(2,3)4)11-12-20(21)25(31)30-22(26(32)33)13-14-35-6;/h7-12,15-16,22,24H,13-14H2,1-6H3,(H,30,31)(H,32,33);/q;+1
InChIKeyCRANMOHJPUAMIL-UHFFFAOYSA-N
XLogP3.09
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

lithium;hydride;2-[[4-[methoxy(thiophen-3-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282004
lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281736
lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281146
lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014227
lithium 2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014305
lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281776
lithium;hydride;2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282016
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
2-[[4-[(2-methoxy-1,3-thiazol-5-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67634954
(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225570
CID 70226529
CID 70226529

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014012) is lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(C(C)(C)C)s1.[Li+].
What is the InChIKey of lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CRANMOHJPUAMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S2.Li/c1-17-9-7-8-10-19(17)21-15-18(24(34-5)23-16-29-27(36-23)28(2,3)4)11-12-20(21)25(31)30-22(26(32)33)13-14-35-6;/h7-12,15-16,22,24H,13-14H2,1-6H3,(H,30,31)(H,32,33);/q;+1.
What are the key properties of lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 533.67 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).