tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

C19H33N3O3S — CID 127049155

IUPACtert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCSCC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O3S/c1-19(2,3)25-18(24)22-16(12-14-8-6-5-7-9-14)17(23)21-15(13-20)10-11-26-4/h14-16H,5-12H2,1-4H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyNDSFKGLVBYNMRH-HOTGVXAUSA-N
MW383.56 g/mol
LogP3.61
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (PubChem CID 127049155) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
PubChem CID127049155
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
SMILESCSCC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O3S/c1-19(2,3)25-18(24)22-16(12-14-8-6-5-7-9-14)17(23)21-15(13-20)10-11-26-4/h14-16H,5-12H2,1-4H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyNDSFKGLVBYNMRH-HOTGVXAUSA-N
XLogP3.61
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-(1-cyano-3-cyclobutyl-1-oxopropan-2-yl)carbamate
CID 59789472
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57312842
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2S)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoic acid
CID 68802873
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[1-[(4-cyanooxan-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 22260478
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
CID 67038034
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate (CID 127049155) is tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is CSCC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
The InChIKey is NDSFKGLVBYNMRH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-19(2,3)25-18(24)22-16(12-14-8-6-5-7-9-14)17(23)21-15(13-20)10-11-26-4/h14-16H,5-12H2,1-4H3,(H,21,23)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate has a molecular weight of 383.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyano-3-methylsulfanylpropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 127049155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).