2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid

C30H31N3O4S — CID 23880618

IUPAC2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(C(=O)O)C(C)C)cc2)n1
InChIInChI=1S/C30H31N3O4S/c1-20(2)27(29(35)36)32-28(34)23-15-13-22(14-16-23)18-33(17-21-9-5-4-6-10-21)30-31-25(19-38-30)24-11-7-8-12-26(24)37-3/h4-16,19-20,27H,17-18H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyUDVHNQYNOSTYOJ-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.86
Rot. Bonds11

About 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid

2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 23880618) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID23880618
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC Name2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(C(=O)O)C(C)C)cc2)n1
InChIInChI=1S/C30H31N3O4S/c1-20(2)27(29(35)36)32-28(34)23-15-13-22(14-16-23)18-33(17-21-9-5-4-6-10-21)30-31-25(19-38-30)24-11-7-8-12-26(24)37-3/h4-16,19-20,27H,17-18H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyUDVHNQYNOSTYOJ-UHFFFAOYSA-N
XLogP5.86
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid (CID 23880618) is 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid is COc1ccccc1-c1csc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(C(=O)O)C(C)C)cc2)n1.
What is the InChIKey of 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is UDVHNQYNOSTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-20(2)27(29(35)36)32-28(34)23-15-13-22(14-16-23)18-33(17-21-9-5-4-6-10-21)30-31-25(19-38-30)24-11-7-8-12-26(24)37-3/h4-16,19-20,27H,17-18H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid?
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 529.66 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23880618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).