butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate

C17H26N2O3S — CID 70267467

IUPACbutyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](CSc1ccccc1)CC(=O)N(C)C
InChIInChI=1S/C17H26N2O3S/c1-4-5-11-22-17(21)18-14(12-16(20)19(2)3)13-23-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyAEPLYXGVTIEZNL-CQSZACIVSA-N
MW338.47 g/mol
LogP3.15
Rot. Bonds9

About butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate

butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 70267467) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
PubChem CID70267467
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Namebutyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](CSc1ccccc1)CC(=O)N(C)C
InChIInChI=1S/C17H26N2O3S/c1-4-5-11-22-17(21)18-14(12-16(20)19(2)3)13-23-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyAEPLYXGVTIEZNL-CQSZACIVSA-N
XLogP3.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The IUPAC name of butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate (CID 70267467) is butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate is CCCCOC(=O)N[C@@H](CSc1ccccc1)CC(=O)N(C)C.
What is the InChIKey of butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The InChIKey is AEPLYXGVTIEZNL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-5-11-22-17(21)18-14(12-16(20)19(2)3)13-23-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,18,21)/t14-/m1/s1.
What are the key properties of butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 338.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 70267467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).