N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide

C16H24N2O3S — CID 71787376

IUPACN'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide
SMILESCSCCC(C)(O)CNC(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-16(21,9-11-22-2)12-18-15(20)14(19)17-10-8-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyQPKQVAIGKQBFFC-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.97
Rot. Bonds8

About N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide

N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide (PubChem CID 71787376) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide
PubChem CID71787376
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide
SMILESCSCCC(C)(O)CNC(=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-16(21,9-11-22-2)12-18-15(20)14(19)17-10-8-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyQPKQVAIGKQBFFC-UHFFFAOYSA-N
XLogP0.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
FM zwitterion
CID 7010505
L-methionyl-L-phenylalanine
CID 6992350
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala
CID 5289469
2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(2-phenylethyl)acetamide
CID 3640249
(2S)-2-[[(2S)-3-phenyl-2-[[(2R)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid
CID 448247
4-Mercapto-2-[(S)-4-methylsulfanyl-2-(3-phenyl-propionylamino)-butyrylamino]-butyric acid
CID 10386168
(S)-2-{(S)-2-[(S)-2-(3-Mercapto-propylamino)-3-methyl-pentylamino]-3-phenyl-propionylamino}-4-methylsulfanyl-butyric acid
CID 10412406
2-[[(2S)-2-[[(3R)-4-[[(2S)-2-amino-3-methylsulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 44366553
(S)-2-{(S)-2-[(S)-2-(2-Amino-3-mercapto-propylamino)-3-methyl-pentanoylamino]-3-phenyl-propylamino}-4-methylsulfanyl-butyric acid
CID 44377034
S-[3-oxo-3-[[4-oxo-4-(2-phenylethylamino)butyl]amino]propyl] ethanethioate
CID 90024758

Frequently Asked Questions

What is the IUPAC name of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide (CID 71787376) is N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide is CSCCC(C)(O)CNC(=O)C(=O)NCCc1ccccc1.
What is the InChIKey of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide?
The InChIKey is QPKQVAIGKQBFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(21,9-11-22-2)12-18-15(20)14(19)17-10-8-13-6-4-3-5-7-13/h3-7,21H,8-12H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide?
N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide has a molecular weight of 324.45 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 71787376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).