1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

C19H19N3O6S — CID 8842063

IUPAC1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C19H19N3O6S/c1-12(19(24)27-11-18-21-16-5-3-4-6-17(16)28-18)22-29(25,26)15-9-7-14(8-10-15)20-13(2)23/h3-10,12,22H,11H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyNMXZPOVBNKTJQL-LBPRGKRZSA-N
MW417.44 g/mol
LogP2.20
Rot. Bonds7

About 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 8842063) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID8842063
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc3ccccc3o2)cc1
InChIInChI=1S/C19H19N3O6S/c1-12(19(24)27-11-18-21-16-5-3-4-6-17(16)28-18)22-29(25,26)15-9-7-14(8-10-15)20-13(2)23/h3-10,12,22H,11H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyNMXZPOVBNKTJQL-LBPRGKRZSA-N
XLogP2.20
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethoxyphenyl)methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842049
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029343
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 98364034
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842046
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 8842063) is 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc3ccccc3o2)cc1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is NMXZPOVBNKTJQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-12(19(24)27-11-18-21-16-5-3-4-6-17(16)28-18)22-29(25,26)15-9-7-14(8-10-15)20-13(2)23/h3-10,12,22H,11H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 417.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8842063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).