(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid

C15H20N2O7S — CID 120666180

IUPAC(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1cc2c(cc1S(=O)(=O)N[C@H](CC(C)C)C(=O)O)OCC(=O)N2
InChIInChI=1S/C15H20N2O7S/c1-8(2)4-10(15(19)20)17-25(21,22)13-6-11-9(5-12(13)23-3)16-14(18)7-24-11/h5-6,8,10,17H,4,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyCEDILBZVXKAJGA-SNVBAGLBSA-N
MW372.40 g/mol
LogP0.80
Rot. Bonds7

About (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid

(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 120666180) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID120666180
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Name(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1cc2c(cc1S(=O)(=O)N[C@H](CC(C)C)C(=O)O)OCC(=O)N2
InChIInChI=1S/C15H20N2O7S/c1-8(2)4-10(15(19)20)17-25(21,22)13-6-11-9(5-12(13)23-3)16-14(18)7-24-11/h5-6,8,10,17H,4,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyCEDILBZVXKAJGA-SNVBAGLBSA-N
XLogP0.80
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 120666214
2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetic acid
CID 120666197
(2S)-4-methyl-2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pentanoic acid
CID 119361799
(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 40822945
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 7269150
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
CID 2206886
N-benzhydryl-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 52579392
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
CID 122128015
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid (CID 120666180) is (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid is COc1cc2c(cc1S(=O)(=O)N[C@H](CC(C)C)C(=O)O)OCC(=O)N2.
What is the InChIKey of (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is CEDILBZVXKAJGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-8(2)4-10(15(19)20)17-25(21,22)13-6-11-9(5-12(13)23-3)16-14(18)7-24-11/h5-6,8,10,17H,4,7H2,1-3H3,(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid?
(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 372.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120666180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).