2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide

C20H25NO2S — CID 21224335

IUPAC2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
SMILESCC(C)(C)ONC(=O)C(CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H25NO2S/c1-20(2,3)23-21-19(22)17(14-16-10-6-4-7-11-16)15-24-18-12-8-5-9-13-18/h4-13,17H,14-15H2,1-3H3,(H,21,22)
InChIKeyFWBPZPUHTATABM-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.48
Rot. Bonds7

About 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide

2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide (PubChem CID 21224335) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
PubChem CID21224335
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
SMILESCC(C)(C)ONC(=O)C(CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H25NO2S/c1-20(2,3)23-21-19(22)17(14-16-10-6-4-7-11-16)15-24-18-12-8-5-9-13-18/h4-13,17H,14-15H2,1-3H3,(H,21,22)
InChIKeyFWBPZPUHTATABM-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
S-ethyl (2S)-2-benzyl-3-(4-tert-butylphenyl)sulfanylpropanethioate
CID 137322207
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide
CID 159750521
2-(carbamoylamino)-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 82723266
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
CID 58581908
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
2-cyano-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 107857017

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide?
The IUPAC name of 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide (CID 21224335) is 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide is CC(C)(C)ONC(=O)C(CSc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide?
The InChIKey is FWBPZPUHTATABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-20(2,3)23-21-19(22)17(14-16-10-6-4-7-11-16)15-24-18-12-8-5-9-13-18/h4-13,17H,14-15H2,1-3H3,(H,21,22).
What are the key properties of 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide?
2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide has a molecular weight of 343.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 21224335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).