N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide

C16H24N2O3S — CID 95984489

IUPACN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide
SMILESCSCC[C@](C)(O)CNC(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-12(13-7-5-4-6-8-13)18-15(20)14(19)17-11-16(2,21)9-10-22-3/h4-8,12,21H,9-11H2,1-3H3,(H,17,19)(H,18,20)/t12-,16+/m1/s1
InChIKeyANOIMUKINLULRV-WBMJQRKESA-N
MW324.45 g/mol
LogP1.48
Rot. Bonds7

About N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide

N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide (PubChem CID 95984489) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide
PubChem CID95984489
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide
SMILESCSCC[C@](C)(O)CNC(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-12(13-7-5-4-6-8-13)18-15(20)14(19)17-11-16(2,21)9-10-22-3/h4-8,12,21H,9-11H2,1-3H3,(H,17,19)(H,18,20)/t12-,16+/m1/s1
InChIKeyANOIMUKINLULRV-WBMJQRKESA-N
XLogP1.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide (CID 95984489) is N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide is CSCC[C@](C)(O)CNC(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide?
The InChIKey is ANOIMUKINLULRV-WBMJQRKESA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(13-7-5-4-6-8-13)18-15(20)14(19)17-11-16(2,21)9-10-22-3/h4-8,12,21H,9-11H2,1-3H3,(H,17,19)(H,18,20)/t12-,16+/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide?
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide has a molecular weight of 324.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-N'-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 95984489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).