N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide

C16H24N2O4S — CID 95984509

IUPACN'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide
SMILESCOc1ccccc1CNC(=O)C(=O)NC[C@@](C)(O)CCSC
InChIInChI=1S/C16H24N2O4S/c1-16(21,8-9-23-3)11-18-15(20)14(19)17-10-12-6-4-5-7-13(12)22-2/h4-7,21H,8-11H2,1-3H3,(H,17,19)(H,18,20)/t16-/m0/s1
InChIKeyHMFDQCOBLHFNAJ-INIZCTEOSA-N
MW340.44 g/mol
LogP0.93
Rot. Bonds8

About N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide

N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide (PubChem CID 95984509) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide
PubChem CID95984509
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC NameN'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide
SMILESCOc1ccccc1CNC(=O)C(=O)NC[C@@](C)(O)CCSC
InChIInChI=1S/C16H24N2O4S/c1-16(21,8-9-23-3)11-18-15(20)14(19)17-10-12-6-4-5-7-13(12)22-2/h4-7,21H,8-11H2,1-3H3,(H,17,19)(H,18,20)/t16-/m0/s1
InChIKeyHMFDQCOBLHFNAJ-INIZCTEOSA-N
XLogP0.93
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 71787385
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-(2-methoxy-5-methylphenyl)oxamide
CID 95984505
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 95984489
1-(2-ethoxyphenyl)-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984563
2-(2-fluorophenoxy)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)acetamide
CID 71787292
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N'-(2,2,2-trifluoroethyl)oxamide
CID 71787397
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44996870
N-(3-hydroxypropyl)-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44999890
N'-[(2-methoxyphenyl)methyl]-N-pentyloxamide
CID 44902500
N'-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 43316152
N'-cyclopropyl-N-[(2-methoxyphenyl)methyl]oxamide
CID 578186
N-[(2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62834293

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide (CID 95984509) is N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide is COc1ccccc1CNC(=O)C(=O)NC[C@@](C)(O)CCSC.
What is the InChIKey of N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide?
The InChIKey is HMFDQCOBLHFNAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(21,8-9-23-3)11-18-15(20)14(19)17-10-12-6-4-5-7-13(12)22-2/h4-7,21H,8-11H2,1-3H3,(H,17,19)(H,18,20)/t16-/m0/s1.
What are the key properties of N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide?
N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide has a molecular weight of 340.44 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N-[(2-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 95984509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).