lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C30H28ClLiN2O5S — CID 59948980

IUPAClithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2cnc(-c3ccc(Cl)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C30H29ClN2O5S.Li/c1-19-5-3-4-6-24(19)26-15-20(7-12-25(26)28(34)33-27(30(35)36)13-14-39-2)17-37-18-23-16-32-29(38-23)21-8-10-22(31)11-9-21;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);/q;+1/p-1/t27-;/m0./s1
InChIKeyRYZFSVVPFZZSCX-YCBFMBTMSA-M
MW571.02 g/mol
LogP2.29
Rot. Bonds12

About lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59948980) has the molecular formula C30H28ClLiN2O5S and a molecular weight of 571.02 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID59948980
Molecular FormulaC30H28ClLiN2O5S
Molecular Weight571.02 g/mol
Exact Mass570.16
IUPAC Namelithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2cnc(-c3ccc(Cl)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C30H29ClN2O5S.Li/c1-19-5-3-4-6-24(19)26-15-20(7-12-25(26)28(34)33-27(30(35)36)13-14-39-2)17-37-18-23-16-32-29(38-23)21-8-10-22(31)11-9-21;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);/q;+1/p-1/t27-;/m0./s1
InChIKeyRYZFSVVPFZZSCX-YCBFMBTMSA-M
XLogP2.29
TPSA104.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.02
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
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
lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281150
2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402
(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91931100
lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225190
(2S)-2-[[4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949693
lithium;2-[[4-[[3-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281466
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 59948980) is lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(COCc2cnc(-c3ccc(Cl)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RYZFSVVPFZZSCX-YCBFMBTMSA-M. The full InChI is InChI=1S/C30H29ClN2O5S.Li/c1-19-5-3-4-6-24(19)26-15-20(7-12-25(26)28(34)33-27(30(35)36)13-14-39-2)17-37-18-23-16-32-29(38-23)21-8-10-22(31)11-9-21;/h3-12,15-16,27H,13-14,17-18H2,1-2H3,(H,33,34)(H,35,36);/q;+1/p-1/t27-;/m0./s1.
What are the key properties of lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 571.02 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59948980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).