tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate

C26H37NO4S — CID 70041348

IUPACtert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37NO4S/c1-6-8-16-23(25(29)31-26(3,4)5)27-24(28)21(18-32(30)7-2)17-20-14-11-13-19-12-9-10-15-22(19)20/h9-15,21,23H,6-8,16-18H2,1-5H3,(H,27,28)/t21-,23+,32?/m1/s1
InChIKeyFCHAFNISYPOOOD-ZGYQQUKUSA-N
MW459.65 g/mol
LogP4.78
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate (PubChem CID 70041348) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
PubChem CID70041348
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C26H37NO4S/c1-6-8-16-23(25(29)31-26(3,4)5)27-24(28)21(18-32(30)7-2)17-20-14-11-13-19-12-9-10-15-22(19)20/h9-15,21,23H,6-8,16-18H2,1-5H3,(H,27,28)/t21-,23+,32?/m1/s1
InChIKeyFCHAFNISYPOOOD-ZGYQQUKUSA-N
XLogP4.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70043064
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70044024
tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041614
(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
CID 10091476
tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 22853890
tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
CID 67764218
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118719290
benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate
CID 10484490
2-(aminomethyl)-N-ethyl-3-naphthalen-1-ylpropanamide
CID 62097513
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate (CID 70041348) is tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The InChIKey is FCHAFNISYPOOOD-ZGYQQUKUSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-6-8-16-23(25(29)31-26(3,4)5)27-24(28)21(18-32(30)7-2)17-20-14-11-13-19-12-9-10-15-22(19)20/h9-15,21,23H,6-8,16-18H2,1-5H3,(H,27,28)/t21-,23+,32?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate has a molecular weight of 459.65 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).