3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

C30H29N3O6S — CID 22092931

IUPAC3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccccc3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O6S/c1-39-27-16-15-24(18-28(27)40(37,38)33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyAKIUZSSNMQSYLP-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.18
Rot. Bonds11

About 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092931) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092931
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccccc3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O6S/c1-39-27-16-15-24(18-28(27)40(37,38)33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36)
InChIKeyAKIUZSSNMQSYLP-UHFFFAOYSA-N
XLogP5.18
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092931) is 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3ccccc3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is AKIUZSSNMQSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-39-27-16-15-24(18-28(27)40(37,38)33-26(19-29(34)35)22-11-6-3-7-12-22)23-13-8-14-25(17-23)32-30(36)31-20-21-9-4-2-5-10-21/h2-18,26,33H,19-20H2,1H3,(H,34,35)(H2,31,32,36).
What are the key properties of 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 559.64 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).