(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid

C15H20N2O6S — CID 42587865

IUPAC(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)O
InChIInChI=1S/C15H20N2O6S/c1-3-4-5-11(15(19)20)17-24(21,22)10-6-7-13-12(8-10)16-14(18)9(2)23-13/h6-9,11,17H,3-5H2,1-2H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyHIOSPFOZQQEAOW-ONGXEEELSA-N
MW356.40 g/mol
LogP1.33
Rot. Bonds7

About (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid

(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid (PubChem CID 42587865) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
PubChem CID42587865
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid
SMILESCCCC[C@H](NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)O
InChIInChI=1S/C15H20N2O6S/c1-3-4-5-11(15(19)20)17-24(21,22)10-6-7-13-12(8-10)16-14(18)9(2)23-13/h6-9,11,17H,3-5H2,1-2H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1
InChIKeyHIOSPFOZQQEAOW-ONGXEEELSA-N
XLogP1.33
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid (CID 42587865) is (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid is CCCC[C@H](NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid?
The InChIKey is HIOSPFOZQQEAOW-ONGXEEELSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-3-4-5-11(15(19)20)17-24(21,22)10-6-7-13-12(8-10)16-14(18)9(2)23-13/h6-9,11,17H,3-5H2,1-2H3,(H,16,18)(H,19,20)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid?
(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid has a molecular weight of 356.40 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 42587865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).