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

C19H27N3O3S — CID 70701943

IUPACtert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCSCCC(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3S/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/h5-9,15-16H,10-12H2,1-4H3,(H,21,23)(H,22,24)/t15?,16-/m0/s1
InChIKeyGTLCQXONUOMHPR-LYKKTTPLSA-N
MW377.51 g/mol
LogP2.88
Rot. Bonds8

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

tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70701943) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID70701943
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nametert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCSCCC(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3S/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/h5-9,15-16H,10-12H2,1-4H3,(H,21,23)(H,22,24)/t15?,16-/m0/s1
InChIKeyGTLCQXONUOMHPR-LYKKTTPLSA-N
XLogP2.88
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
Phe-Met
CID 7010506
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58336634
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
FM zwitterion
CID 7010505
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-phenylphenyl)ethyl]carbamate
CID 11494632
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-phenylphenyl)ethyl]carbamate
CID 11646581
tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70701943) is tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CSCCC(C#N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GTLCQXONUOMHPR-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H27N3O3S/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/h5-9,15-16H,10-12H2,1-4H3,(H,21,23)(H,22,24)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 377.51 g/mol, XLogP of 2.88, 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-[(1-cyano-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70701943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).