2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C16H25N3O5S — CID 70706891

IUPAC2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](N)[C@@H](C)O)C2
InChIInChI=1S/C16H25N3O5S/c1-11(20)15(17)16(21)19-7-5-12-9-14(4-3-13(12)10-19)25(22,23)18-6-8-24-2/h3-4,9,11,15,18,20H,5-8,10,17H2,1-2H3/t11-,15+/m1/s1
InChIKeyZOFOWJPNYSCBEQ-ABAIWWIYSA-N
MW371.46 g/mol
LogP-0.80
Rot. Bonds7

About 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70706891) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70706891
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](N)[C@@H](C)O)C2
InChIInChI=1S/C16H25N3O5S/c1-11(20)15(17)16(21)19-7-5-12-9-14(4-3-13(12)10-19)25(22,23)18-6-8-24-2/h3-4,9,11,15,18,20H,5-8,10,17H2,1-2H3/t11-,15+/m1/s1
InChIKeyZOFOWJPNYSCBEQ-ABAIWWIYSA-N
XLogP-0.80
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide with MolForge

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Related Compounds

N-(3-hydroxy-4-methoxybutyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 103875971
N-[2-(2-methoxyethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;hydrochloride
CID 120717803
2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70779006
2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70767149
N-(2-methoxyethyl)-1-(4-oxo-4-piperidin-1-ylbutanoyl)-2,3-dihydroindole-5-sulfonamide
CID 53025463
N-(3-hydroxybutyl)-2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70744204
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119516887
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768
2-(2-hydroxy-3-methylbutanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70740180
2-amino-3-methoxy-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;hydrochloride
CID 120993189
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829779

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70706891) is 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is COCCNS(=O)(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](N)[C@@H](C)O)C2.
What is the InChIKey of 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is ZOFOWJPNYSCBEQ-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-11(20)15(17)16(21)19-7-5-12-9-14(4-3-13(12)10-19)25(22,23)18-6-8-24-2/h3-4,9,11,15,18,20H,5-8,10,17H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 371.46 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70706891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).