lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C28H31LiNO5S+ — CID 22014216

IUPAClithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(COCc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)cc1.[Li+]
InChIInChI=1S/C28H31NO5S.Li/c1-19-6-4-5-7-23(19)25-16-21(18-34-17-20-8-11-22(33-2)12-9-20)10-13-24(25)27(30)29-26(28(31)32)14-15-35-3;/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,29,30)(H,31,32);/q;+1
InChIKeyZRMDMHNKZGWZKH-UHFFFAOYSA-N
MW500.57 g/mol
LogP2.33
Rot. Bonds12

About lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014216) has the molecular formula C28H31LiNO5S+ and a molecular weight of 500.57 g/mol. Its IUPAC name is lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Namelithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22014216
Molecular FormulaC28H31LiNO5S+
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Namelithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(COCc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)cc1.[Li+]
InChIInChI=1S/C28H31NO5S.Li/c1-19-6-4-5-7-23(19)25-16-21(18-34-17-20-8-11-22(33-2)12-9-20)10-13-24(25)27(30)29-26(28(31)32)14-15-35-3;/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,29,30)(H,31,32);/q;+1
InChIKeyZRMDMHNKZGWZKH-UHFFFAOYSA-N
XLogP2.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
2-[[4-[(2-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014187
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
CID 70226529
CID 70226529
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
(2S)-2-[[4-[[3-(dimethylamino)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20640695

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014216) is lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COc1ccc(COCc2ccc(C(=O)NC(CCSC)C(=O)O)c(-c3ccccc3C)c2)cc1.[Li+].
What is the InChIKey of lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZRMDMHNKZGWZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S.Li/c1-19-6-4-5-7-23(19)25-16-21(18-34-17-20-8-11-22(33-2)12-9-20)10-13-24(25)27(30)29-26(28(31)32)14-15-35-3;/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,29,30)(H,31,32);/q;+1.
What are the key properties of lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 500.57 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).