tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate

C19H30N2O3S — CID 86956632

IUPACtert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
SMILESCC(Sc1ccccc1)C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H30N2O3S/c1-13(2)16(21-18(23)24-19(4,5)6)12-20-17(22)14(3)25-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,20,22)(H,21,23)
InChIKeyLTIITWNMLNGZPN-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate (PubChem CID 86956632) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
PubChem CID86956632
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Nametert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
SMILESCC(Sc1ccccc1)C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H30N2O3S/c1-13(2)16(21-18(23)24-19(4,5)6)12-20-17(22)14(3)25-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,20,22)(H,21,23)
InChIKeyLTIITWNMLNGZPN-UHFFFAOYSA-N
XLogP3.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
CID 86956665
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
CID 86956683
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
CID 113352366
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate (CID 86956632) is tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate is CC(Sc1ccccc1)C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate?
The InChIKey is LTIITWNMLNGZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-13(2)16(21-18(23)24-19(4,5)6)12-20-17(22)14(3)25-15-10-8-7-9-11-15/h7-11,13-14,16H,12H2,1-6H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate has a molecular weight of 366.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate is sourced from PubChem (CID 86956632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).