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

C21H29N3O4S — CID 156530822

IUPACtert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(N)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H29N3O4S/c1-6-14(2)18(23-20(26)28-21(3,4)5)19(25)24-29(22,27)17-12-11-15-9-7-8-10-16(15)13-17/h7-14,18H,6H2,1-5H3,(H,23,26)(H2,22,24,25,27)/t14-,18-,29?/m0/s1
InChIKeyHDCHYXQCGQGQNR-ARIAUJDDSA-N
MW419.55 g/mol
LogP4.01
Rot. Bonds5

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

tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 156530822) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID156530822
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nametert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(N)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H29N3O4S/c1-6-14(2)18(23-20(26)28-21(3,4)5)19(25)24-29(22,27)17-12-11-15-9-7-8-10-16(15)13-17/h7-14,18H,6H2,1-5H3,(H,23,26)(H2,22,24,25,27)/t14-,18-,29?/m0/s1
InChIKeyHDCHYXQCGQGQNR-ARIAUJDDSA-N
XLogP4.01
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
CID 134920551
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023236
tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023986
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
CID 131719947
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023341
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156791455
tert-butyl N-[1-[tert-butyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023971
tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101387955
tert-butyl N-[(2S,3S)-1-[dimethyl(phenyl)silyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10760266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 156530822) is tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(N)(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HDCHYXQCGQGQNR-ARIAUJDDSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-6-14(2)18(23-20(26)28-21(3,4)5)19(25)24-29(22,27)17-12-11-15-9-7-8-10-16(15)13-17/h7-14,18H,6H2,1-5H3,(H,23,26)(H2,22,24,25,27)/t14-,18-,29?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 419.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(amino-naphthalen-2-yl-oxo-λ6-sulfanylidene)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156530822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).