[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid

C19H21NO7S — CID 6914659

IUPAC[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid
SMILESCOC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC
InChIInChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKeySUACYXRSGYYBGT-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.02
Rot. Bonds8

About [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid

[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid (PubChem CID 6914659) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid
PubChem CID6914659
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid
SMILESCOC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC
InChIInChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKeySUACYXRSGYYBGT-UHFFFAOYSA-N
XLogP2.02
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid?
The IUPAC name of [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid (CID 6914659) is [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid.
What is the SMILES notation for [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid?
The canonical SMILES for [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid is COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.
What is the InChIKey of [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid?
The InChIKey is SUACYXRSGYYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid?
[4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid has a molecular weight of 407.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]sulfamic acid is sourced from PubChem (CID 6914659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).