[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate

C17H22N2O7S — CID 8745363

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H22N2O7S/c1-3-4-7-27(23,24)19-11(2)17(22)26-9-14(20)12-5-6-15-13(8-12)18-16(21)10-25-15/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyPFGUUICWPKTQJA-NSHDSACASA-N
MW398.44 g/mol
LogP0.85
Rot. Bonds9

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate (PubChem CID 8745363) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
PubChem CID8745363
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H22N2O7S/c1-3-4-7-27(23,24)19-11(2)17(22)26-9-14(20)12-5-6-15-13(8-12)18-16(21)10-25-15/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyPFGUUICWPKTQJA-NSHDSACASA-N
XLogP0.85
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate with MolForge

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8746821
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926827
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2417931
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 4611682
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate (CID 8745363) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
The InChIKey is PFGUUICWPKTQJA-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-3-4-7-27(23,24)19-11(2)17(22)26-9-14(20)12-5-6-15-13(8-12)18-16(21)10-25-15/h5-6,8,11,19H,3-4,7,9-10H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate has a molecular weight of 398.44 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 8745363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).