3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid

C17H16N2O6S — CID 45328014

IUPAC3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H16N2O6S/c20-16(21)8-9-19(11-12-4-2-1-3-5-12)26(23,24)13-6-7-14-15(10-13)25-17(22)18-14/h1-7,10H,8-9,11H2,(H,18,22)(H,20,21)
InChIKeyBNCKGFAVGREEHE-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.79
Rot. Bonds7

About 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid

3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid (PubChem CID 45328014) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
PubChem CID45328014
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C17H16N2O6S/c20-16(21)8-9-19(11-12-4-2-1-3-5-12)26(23,24)13-6-7-14-15(10-13)25-17(22)18-14/h1-7,10H,8-9,11H2,(H,18,22)(H,20,21)
InChIKeyBNCKGFAVGREEHE-UHFFFAOYSA-N
XLogP1.79
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
N-benzyl-N-ethyl-2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
CID 110676949
N-benzyl-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760655
2-[3-[[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]methyl]phenyl]acetic acid
CID 167864480
N-methyl-2-oxo-N-(pyridin-4-ylmethyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 110724834
3-[methyl-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 82136269
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 2002479
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
methyl 2-[6-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051865
3-[(3-acetamido-4-methoxyphenyl)sulfonyl-benzylamino]propanamide
CID 24555959

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid (CID 45328014) is 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid?
The InChIKey is BNCKGFAVGREEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-16(21)8-9-19(11-12-4-2-1-3-5-12)26(23,24)13-6-7-14-15(10-13)25-17(22)18-14/h1-7,10H,8-9,11H2,(H,18,22)(H,20,21).
What are the key properties of 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid?
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid has a molecular weight of 376.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 45328014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).