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

C17H25N3O6S — CID 11165472

IUPAC[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6S/c1-5-18-15(21)14-9-11-6-7-13(19-27(23,24)25)8-12(11)10-20(14)16(22)26-17(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3,(H,18,21)(H,23,24,25)/t14-/m0/s1
InChIKeyKRXWAZZPABWYAN-AWEZNQCLSA-N
MW399.47 g/mol
LogP1.70
Rot. Bonds4

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

[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (PubChem CID 11165472) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.

Molecular Properties

Compound Name[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
PubChem CID11165472
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O6S/c1-5-18-15(21)14-9-11-6-7-13(19-27(23,24)25)8-12(11)10-20(14)16(22)26-17(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3,(H,18,21)(H,23,24,25)/t14-/m0/s1
InChIKeyKRXWAZZPABWYAN-AWEZNQCLSA-N
XLogP1.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The IUPAC name of [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (CID 11165472) is [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.
What is the SMILES notation for [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The canonical SMILES for [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is CCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The InChIKey is KRXWAZZPABWYAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-5-18-15(21)14-9-11-6-7-13(19-27(23,24)25)8-12(11)10-20(14)16(22)26-17(2,3)4/h6-8,14,19H,5,9-10H2,1-4H3,(H,18,21)(H,23,24,25)/t14-/m0/s1.
What are the key properties of [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid has a molecular weight of 399.47 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is sourced from PubChem (CID 11165472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).