(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid

C17H16N2O6S — CID 92863791

IUPAC(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C1COc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2N1
InChIInChI=1S/C17H16N2O6S/c20-16-10-25-15-7-6-12(9-13(15)18-16)26(23,24)19-14(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,14,19H,8,10H2,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyQLRKQXANZAMPLP-CQSZACIVSA-N
MW376.39 g/mol
LogP0.99
Rot. Bonds6

About (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid

(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 92863791) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID92863791
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C1COc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2N1
InChIInChI=1S/C17H16N2O6S/c20-16-10-25-15-7-6-12(9-13(15)18-16)26(23,24)19-14(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,14,19H,8,10H2,(H,18,20)(H,21,22)/t14-/m1/s1
InChIKeyQLRKQXANZAMPLP-CQSZACIVSA-N
XLogP0.99
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 7269150
N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615812
ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate
CID 51497479
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20865785
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
N-benzyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-propan-2-ylpropanamide
CID 22551367
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid (CID 92863791) is (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid is O=C1COc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2N1.
What is the InChIKey of (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is QLRKQXANZAMPLP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-16-10-25-15-7-6-12(9-13(15)18-16)26(23,24)19-14(17(21)22)8-11-4-2-1-3-5-11/h1-7,9,14,19H,8,10H2,(H,18,20)(H,21,22)/t14-/m1/s1.
What are the key properties of (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid?
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 376.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 92863791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).