2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C18H23N3O5S — CID 122071915

IUPAC2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NS(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C18H23N3O5S/c22-18(23)10-21(9-12-5-6-12)14-7-13(8-14)20-27(24,25)11-16-15-3-1-2-4-17(15)26-19-16/h1-4,12-14,20H,5-11H2,(H,22,23)
InChIKeyOAASYOUOQHFUKK-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.57
Rot. Bonds9

About 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122071915) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122071915
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NS(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C18H23N3O5S/c22-18(23)10-21(9-12-5-6-12)14-7-13(8-14)20-27(24,25)11-16-15-3-1-2-4-17(15)26-19-16/h1-4,12-14,20H,5-11H2,(H,22,23)
InChIKeyOAASYOUOQHFUKK-UHFFFAOYSA-N
XLogP1.57
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic 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 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122071915) is 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NS(=O)(=O)Cc2noc3ccccc23)C1.
What is the InChIKey of 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is OAASYOUOQHFUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c22-18(23)10-21(9-12-5-6-12)14-7-13(8-14)20-27(24,25)11-16-15-3-1-2-4-17(15)26-19-16/h1-4,12-14,20H,5-11H2,(H,22,23).
What are the key properties of 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 393.47 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,2-benzoxazol-3-ylmethylsulfonylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122071915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).