(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C19H26N2O7S — CID 10526456

IUPAC(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H26N2O7S/c1-19(2,3)28-18(24)20-12-8-4-5-11-16(22)27-13-21-17(23)14-9-6-7-10-15(14)29(21,25)26/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,20,24)
InChIKeyAGPHENLELATUSD-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.42
Rot. Bonds8

About (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 10526456) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID10526456
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H26N2O7S/c1-19(2,3)28-18(24)20-12-8-4-5-11-16(22)27-13-21-17(23)14-9-6-7-10-15(14)29(21,25)26/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,20,24)
InChIKeyAGPHENLELATUSD-UHFFFAOYSA-N
XLogP2.42
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
CID 118707410
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 10526456) is (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCCC(=O)OCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is AGPHENLELATUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-19(2,3)28-18(24)20-12-8-4-5-11-16(22)27-13-21-17(23)14-9-6-7-10-15(14)29(21,25)26/h6-7,9-10H,4-5,8,11-13H2,1-3H3,(H,20,24).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 426.49 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 10526456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).