2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid

C31H26N2O5S — CID 67402302

IUPAC2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid
SMILESCOC(=O)c1ccc2nc(NC(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)oc2c1
InChIInChI=1S/C31H26N2O5S/c1-37-29(36)21-17-18-25-27(19-21)38-30(32-25)33-26(28(34)35)20-39-31(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,26H,20H2,1H3,(H,32,33)(H,34,35)
InChIKeyFZTZPSGIXNMBQI-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.20
Rot. Bonds10

About 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid

2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid (PubChem CID 67402302) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid
PubChem CID67402302
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Name2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid
SMILESCOC(=O)c1ccc2nc(NC(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)oc2c1
InChIInChI=1S/C31H26N2O5S/c1-37-29(36)21-17-18-25-27(19-21)38-30(32-25)33-26(28(34)35)20-39-31(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,26H,20H2,1H3,(H,32,33)(H,34,35)
InChIKeyFZTZPSGIXNMBQI-UHFFFAOYSA-N
XLogP6.20
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid (CID 67402302) is 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid is COC(=O)c1ccc2nc(NC(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)oc2c1.
What is the InChIKey of 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid?
The InChIKey is FZTZPSGIXNMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-37-29(36)21-17-18-25-27(19-21)38-30(32-25)33-26(28(34)35)20-39-31(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,26H,20H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid?
2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid has a molecular weight of 538.63 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 67402302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).