N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C20H24N2O3S — CID 30387665

IUPACN-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-15(2)12-19(17-6-4-3-5-7-17)21-20(23)14-26-13-16-8-10-18(11-9-16)22(24)25/h3-11,15,19H,12-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyRYUYPDFDSANEML-LJQANCHMSA-N
MW372.49 g/mol
LogP4.73
Rot. Bonds9

About N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 30387665) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID30387665
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H24N2O3S/c1-15(2)12-19(17-6-4-3-5-7-17)21-20(23)14-26-13-16-8-10-18(11-9-16)22(24)25/h3-11,15,19H,12-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyRYUYPDFDSANEML-LJQANCHMSA-N
XLogP4.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92683503
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 94019796
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99950892
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8632535
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
2-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94870263

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 30387665) is N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CC(C)C[C@@H](NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is RYUYPDFDSANEML-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15(2)12-19(17-6-4-3-5-7-17)21-20(23)14-26-13-16-8-10-18(11-9-16)22(24)25/h3-11,15,19H,12-14H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 372.49 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methyl-1-phenylbutyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 30387665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).