(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate

C14H18NO6S- — CID 7127753

IUPAC(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)[O-]
InChIInChI=1S/C14H19NO6S/c1-9(2)13(14(16)17)15-22(18,19)10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,16,17)/p-1/t13-/m1/s1
InChIKeyOCUPRYIVNSSKQN-CYBMUJFWSA-M
MW328.37 g/mol
LogP-0.10
Rot. Bonds5

About (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate (PubChem CID 7127753) has the molecular formula C14H18NO6S- and a molecular weight of 328.37 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
PubChem CID7127753
Molecular FormulaC14H18NO6S-
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)[O-]
InChIInChI=1S/C14H19NO6S/c1-9(2)13(14(16)17)15-22(18,19)10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,16,17)/p-1/t13-/m1/s1
InChIKeyOCUPRYIVNSSKQN-CYBMUJFWSA-M
XLogP-0.10
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 51968637
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate (CID 7127753) is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)[O-].
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is OCUPRYIVNSSKQN-CYBMUJFWSA-M. The full InChI is InChI=1S/C14H19NO6S/c1-9(2)13(14(16)17)15-22(18,19)10-4-5-11-12(8-10)21-7-3-6-20-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,16,17)/p-1/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate?
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 328.37 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 7127753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).