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

C19H28N2O7S — CID 23646400

IUPAC[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCC(C)COC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7S/c1-12(2)11-27-17(22)16-9-13-6-7-15(20-29(24,25)26)8-14(13)10-21(16)18(23)28-19(3,4)5/h6-8,12,16,20H,9-11H2,1-5H3,(H,24,25,26)/t16-/m0/s1
InChIKeyPZNQNEIDPKKXQD-INIZCTEOSA-N
MW428.51 g/mol
LogP2.76
Rot. Bonds5

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

[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (PubChem CID 23646400) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.

Molecular Properties

Compound Name[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
PubChem CID23646400
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Name[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCC(C)COC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O7S/c1-12(2)11-27-17(22)16-9-13-6-7-15(20-29(24,25)26)8-14(13)10-21(16)18(23)28-19(3,4)5/h6-8,12,16,20H,9-11H2,1-5H3,(H,24,25,26)/t16-/m0/s1
InChIKeyPZNQNEIDPKKXQD-INIZCTEOSA-N
XLogP2.76
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-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)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The IUPAC name of [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (CID 23646400) is [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.
What is the SMILES notation for [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The canonical SMILES for [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is CC(C)COC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The InChIKey is PZNQNEIDPKKXQD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-12(2)11-27-17(22)16-9-13-6-7-15(20-29(24,25)26)8-14(13)10-21(16)18(23)28-19(3,4)5/h6-8,12,16,20H,9-11H2,1-5H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid has a molecular weight of 428.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylpropoxycarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is sourced from PubChem (CID 23646400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).