lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C30H30ClLiN2O5S — CID 173281736

IUPAClithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2cccc(Cl)c2)o1.[H-].[Li+]
InChIInChI=1S/C30H29ClN2O5S.Li.H/c1-18-7-4-5-10-22(18)24-16-19(11-12-23(24)28(34)33-25(30(35)36)13-14-39-3)27(37-2)26-17-32-29(38-26)20-8-6-9-21(31)15-20;;/h4-12,15-17,25,27H,13-14H2,1-3H3,(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyLRPCRNICFLIRGV-UHFFFAOYSA-N
MW573.04 g/mol
LogP3.76
Rot. Bonds11

About lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281736) has the molecular formula C30H30ClLiN2O5S and a molecular weight of 573.04 g/mol. Its IUPAC name is lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173281736
Molecular FormulaC30H30ClLiN2O5S
Molecular Weight573.04 g/mol
Exact Mass572.17
IUPAC Namelithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCOC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2cccc(Cl)c2)o1.[H-].[Li+]
InChIInChI=1S/C30H29ClN2O5S.Li.H/c1-18-7-4-5-10-22(18)24-16-19(11-12-23(24)28(34)33-25(30(35)36)13-14-39-3)27(37-2)26-17-32-29(38-26)20-8-6-9-21(31)15-20;;/h4-12,15-17,25,27H,13-14H2,1-3H3,(H,33,34)(H,35,36);;/q;+1;-1
InChIKeyLRPCRNICFLIRGV-UHFFFAOYSA-N
XLogP3.76
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.04
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;2-[[4-[(5-bromofuran-2-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281146
lithium;hydride;2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282016
lithium 2-[[4-[methoxy-[5-(4-methylsulfanylphenyl)furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014305
lithium 2-[[4-[(2-tert-butyl-1,3-thiazol-5-yl)-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014012
lithium;2-[[4-[[5-(2-fluorophenyl)furan-2-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281776
lithium 2-[[4-[methoxy-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014227
lithium;hydride;2-[[4-[methoxy(thiophen-3-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282004
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium;2-[[4-[[2-(2-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281503
lithium;(2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281494
(2S)-2-[[4-[furan-2-yl(2-phenylethoxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70225570
lithium;hydride;2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282343

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281736) is lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cnc(-c2cccc(Cl)c2)o1.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is LRPCRNICFLIRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5S.Li.H/c1-18-7-4-5-10-22(18)24-16-19(11-12-23(24)28(34)33-25(30(35)36)13-14-39-3)27(37-2)26-17-32-29(38-26)20-8-6-9-21(31)15-20;;/h4-12,15-17,25,27H,13-14H2,1-3H3,(H,33,34)(H,35,36);;/q;+1;-1.
What are the key properties of lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 573.04 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[[2-(3-chlorophenyl)-1,3-oxazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).