[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate

C19H26N2O4S — CID 91166891

IUPAC[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate
SMILESC=C1c2ccccc2C(=O)N(C)[C@@H]1[C@H](CC)C(=O)ON[S@](=O)C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-7-13(18(23)25-20-26(24)19(3,4)5)16-12(2)14-10-8-9-11-15(14)17(22)21(16)6/h8-11,13,16,20H,2,7H2,1,3-6H3/t13-,16-,26+/m0/s1
InChIKeyCPVREWSCVFIBCP-MTOJNIIGSA-N
MW378.49 g/mol
LogP2.69
Rot. Bonds5

About [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate

[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate (PubChem CID 91166891) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate.

Molecular Properties

Compound Name[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate
PubChem CID91166891
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate
SMILESC=C1c2ccccc2C(=O)N(C)[C@@H]1[C@H](CC)C(=O)ON[S@](=O)C(C)(C)C
InChIInChI=1S/C19H26N2O4S/c1-7-13(18(23)25-20-26(24)19(3,4)5)16-12(2)14-10-8-9-11-15(14)17(22)21(16)6/h8-11,13,16,20H,2,7H2,1,3-6H3/t13-,16-,26+/m0/s1
InChIKeyCPVREWSCVFIBCP-MTOJNIIGSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate?
The IUPAC name of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate (CID 91166891) is [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate.
What is the SMILES notation for [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate?
The canonical SMILES for [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate is C=C1c2ccccc2C(=O)N(C)[C@@H]1[C@H](CC)C(=O)ON[S@](=O)C(C)(C)C.
What is the InChIKey of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate?
The InChIKey is CPVREWSCVFIBCP-MTOJNIIGSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-7-13(18(23)25-20-26(24)19(3,4)5)16-12(2)14-10-8-9-11-15(14)17(22)21(16)6/h8-11,13,16,20H,2,7H2,1,3-6H3/t13-,16-,26+/m0/s1.
What are the key properties of [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate?
[[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate has a molecular weight of 378.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(R)-tert-butylsulfinyl]amino] (2S)-2-[(3R)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]butanoate is sourced from PubChem (CID 91166891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).