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

C30H29FN2O4S2 — CID 22014088

IUPAC2-[[4-[[2-(3-fluorophenyl)-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(-c2cccc(F)c2)s1
InChIInChI=1S/C30H29FN2O4S2/c1-18-7-4-5-10-22(18)24-16-19(11-12-23(24)28(34)33-25(30(35)36)13-14-38-3)27(37-2)26-17-32-29(39-26)20-8-6-9-21(31)15-20/h4-12,15-17,25,27H,13-14H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyARMHOZMOFYZSIP-UHFFFAOYSA-N
MW564.70 g/mol
LogP6.60
Rot. Bonds11

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

2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22014088) has the molecular formula C30H29FN2O4S2 and a molecular weight of 564.70 g/mol. Its IUPAC name is 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22014088
Molecular FormulaC30H29FN2O4S2
Molecular Weight564.70 g/mol
Exact Mass564.16
IUPAC Name2-[[4-[[2-(3-fluorophenyl)-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(-c2cccc(F)c2)s1
InChIInChI=1S/C30H29FN2O4S2/c1-18-7-4-5-10-22(18)24-16-19(11-12-23(24)28(34)33-25(30(35)36)13-14-38-3)27(37-2)26-17-32-29(39-26)20-8-6-9-21(31)15-20/h4-12,15-17,25,27H,13-14H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyARMHOZMOFYZSIP-UHFFFAOYSA-N
XLogP6.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 22014088) is 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[2-(3-fluorophenyl)-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(-c2cccc(F)c2)s1.
What is the InChIKey of 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ARMHOZMOFYZSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4S2/c1-18-7-4-5-10-22(18)24-16-19(11-12-23(24)28(34)33-25(30(35)36)13-14-38-3)27(37-2)26-17-32-29(39-26)20-8-6-9-21(31)15-20/h4-12,15-17,25,27H,13-14H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 564.70 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]-methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22014088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).