[(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

C16H22N2O7S — CID 23646399

IUPAC[(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCOC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O7S/c1-16(2,3)25-15(20)18-9-11-7-12(17-26(21,22)23)6-5-10(11)8-13(18)14(19)24-4/h5-7,13,17H,8-9H2,1-4H3,(H,21,22,23)/t13-/m0/s1
InChIKeyQFVBCBVYXYQXAP-ZDUSSCGKSA-N
MW386.43 g/mol
LogP1.74
Rot. Bonds3

About [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

[(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (PubChem CID 23646399) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.

Molecular Properties

Compound Name[(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
PubChem CID23646399
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name[(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCOC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O7S/c1-16(2,3)25-15(20)18-9-11-7-12(17-26(21,22)23)6-5-10(11)8-13(18)14(19)24-4/h5-7,13,17H,8-9H2,1-4H3,(H,21,22,23)/t13-/m0/s1
InChIKeyQFVBCBVYXYQXAP-ZDUSSCGKSA-N
XLogP1.74
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The IUPAC name of [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (CID 23646399) is [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.
What is the SMILES notation for [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The canonical SMILES for [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is COC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The InChIKey is QFVBCBVYXYQXAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-16(2,3)25-15(20)18-9-11-7-12(17-26(21,22)23)6-5-10(11)8-13(18)14(19)24-4/h5-7,13,17H,8-9H2,1-4H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
[(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid has a molecular weight of 386.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is sourced from PubChem (CID 23646399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).