tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C18H26N4O4S — CID 156791455

IUPACtert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(N)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H26N4O4S/c1-12(2)9-15(21-17(24)26-18(3,4)5)16(23)22-27(20,25)14-8-6-7-13(10-14)11-19/h6-8,10,12,15H,9H2,1-5H3,(H,21,24)(H2,20,22,23,25)/t15-,27?/m0/s1
InChIKeyGKSUBJHLZLIVNI-JCHGGWTISA-N
MW394.50 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 156791455) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID156791455
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Nametert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(N)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H26N4O4S/c1-12(2)9-15(21-17(24)26-18(3,4)5)16(23)22-27(20,25)14-8-6-7-13(10-14)11-19/h6-8,10,12,15H,9H2,1-5H3,(H,21,24)(H2,20,22,23,25)/t15-,27?/m0/s1
InChIKeyGKSUBJHLZLIVNI-JCHGGWTISA-N
XLogP2.72
TPSA134.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
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tert-butyl N-[6-(3-cyanophenyl)-2-methyl-4-oxohexan-3-yl]carbamate
CID 20820529
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2S)-2-amino-N-(amino-oxo-phenyl-λ6-sulfanylidene)-4-methylpentanamide
CID 156530582
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
methyl (2S)-3-(3-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 156791455) is tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(N)(=O)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GKSUBJHLZLIVNI-JCHGGWTISA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-12(2)9-15(21-17(24)26-18(3,4)5)16(23)22-27(20,25)14-8-6-7-13(10-14)11-19/h6-8,10,12,15H,9H2,1-5H3,(H,21,24)(H2,20,22,23,25)/t15-,27?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 394.50 g/mol, XLogP of 2.72, 5 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-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156791455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).