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

C18H28N2O4S — CID 134920551

IUPACtert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=[S@@](C)(=O)c1ccccc1
InChIInChI=1S/C18H28N2O4S/c1-7-13(2)15(19-17(22)24-18(3,4)5)16(21)20-25(6,23)14-11-9-8-10-12-14/h8-13,15H,7H2,1-6H3,(H,19,22)/t13?,15-,25-/m0/s1
InChIKeyNOYDUXTVYHWZLK-YLXRGCMMSA-N
MW368.50 g/mol
LogP3.61
Rot. Bonds5

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

tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate (PubChem CID 134920551) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
PubChem CID134920551
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=[S@@](C)(=O)c1ccccc1
InChIInChI=1S/C18H28N2O4S/c1-7-13(2)15(19-17(22)24-18(3,4)5)16(21)20-25(6,23)14-11-9-8-10-12-14/h8-13,15H,7H2,1-6H3,(H,19,22)/t13?,15-,25-/m0/s1
InChIKeyNOYDUXTVYHWZLK-YLXRGCMMSA-N
XLogP3.61
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 156530822
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101387955
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-[(2S)-1-[[methyl-[4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25039081
tert-butyl N-[(2S,3S)-1-[dimethyl(phenyl)silyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10760266
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25038900
tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25035281
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate (CID 134920551) is tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=[S@@](C)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is NOYDUXTVYHWZLK-YLXRGCMMSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-7-13(2)15(19-17(22)24-18(3,4)5)16(21)20-25(6,23)14-11-9-8-10-12-14/h8-13,15H,7H2,1-6H3,(H,19,22)/t13?,15-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 368.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 134920551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).