tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate

C21H28N2O4S — CID 146354391

IUPACtert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NS(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H28N2O4S/c1-14(2)12-18(22-20(25)27-21(3,4)5)19(24)23-28(26)17-11-10-15-8-6-7-9-16(15)13-17/h6-11,13-14,18H,12H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyNBZIBIOKOKUHOU-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate (PubChem CID 146354391) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
PubChem CID146354391
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nametert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NS(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H28N2O4S/c1-14(2)12-18(22-20(25)27-21(3,4)5)19(24)23-28(26)17-11-10-15-8-6-7-9-16(15)13-17/h6-11,13-14,18H,12H2,1-5H3,(H,22,25)(H,23,24)
InChIKeyNBZIBIOKOKUHOU-UHFFFAOYSA-N
XLogP3.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfinylamino)pentanoate
CID 143925978
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate (CID 146354391) is tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NS(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate?
The InChIKey is NBZIBIOKOKUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14(2)12-18(22-20(25)27-21(3,4)5)19(24)23-28(26)17-11-10-15-8-6-7-9-16(15)13-17/h6-11,13-14,18H,12H2,1-5H3,(H,22,25)(H,23,24).
What are the key properties of tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 404.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 146354391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).