2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide

C17H25NO2S — CID 58581908

IUPAC2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
SMILESCC(=O)CNC(=O)C(CSC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-13(19)11-18-16(20)15(12-21-17(2,3)4)10-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3,(H,18,20)
InChIKeyGALZHWBEOJYFGP-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.08
Rot. Bonds7

About 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide

2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide (PubChem CID 58581908) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide.

Molecular Properties

Compound Name2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
PubChem CID58581908
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide
SMILESCC(=O)CNC(=O)C(CSC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-13(19)11-18-16(20)15(12-21-17(2,3)4)10-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3,(H,18,20)
InChIKeyGALZHWBEOJYFGP-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
1-tert-butylsulfanyl-N-methyl-3-phenylpropan-2-amine
CID 65132386
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
2-[[(2S)-2-benzyl-3-chloropropanoyl]amino]acetic acid
CID 11448220
3-benzylhexane-2,5-dione
CID 58379257
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 23212908
methylphosphane;N-(2-oxopropyl)-2-phenylacetamide
CID 161423403
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide?
The IUPAC name of 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide (CID 58581908) is 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide.
What is the SMILES notation for 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide?
The canonical SMILES for 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide is CC(=O)CNC(=O)C(CSC(C)(C)C)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide?
The InChIKey is GALZHWBEOJYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13(19)11-18-16(20)15(12-21-17(2,3)4)10-14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3,(H,18,20).
What are the key properties of 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide?
2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide has a molecular weight of 307.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-tert-butylsulfanyl-N-(2-oxopropyl)propanamide is sourced from PubChem (CID 58581908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).