tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

C30H43NO8S — CID 70044024

IUPACtert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C[C@H](COC)OC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43NO8S/c1-7-8-16-27(29(34)39-30(3,4)5)31-28(33)24(17-23-14-11-13-22-12-9-10-15-26(22)23)19-40(35,36)20-25(18-37-6)38-21(2)32/h9-15,24-25,27H,7-8,16-20H2,1-6H3,(H,31,33)/t24-,25+,27+/m1/s1
InChIKeyRVKZKSKZEMLPPL-OBDYRVMHSA-N
MW577.74 g/mol
LogP4.01
Rot. Bonds15

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

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (PubChem CID 70044024) has the molecular formula C30H43NO8S and a molecular weight of 577.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
PubChem CID70044024
Molecular FormulaC30H43NO8S
Molecular Weight577.74 g/mol
Exact Mass577.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C[C@H](COC)OC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43NO8S/c1-7-8-16-27(29(34)39-30(3,4)5)31-28(33)24(17-23-14-11-13-22-12-9-10-15-26(22)23)19-40(35,36)20-25(18-37-6)38-21(2)32/h9-15,24-25,27H,7-8,16-20H2,1-6H3,(H,31,33)/t24-,25+,27+/m1/s1
InChIKeyRVKZKSKZEMLPPL-OBDYRVMHSA-N
XLogP4.01
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
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-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041614
tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041348
tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 22853890
(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
CID 10091476
(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 15708159
(2S)-2-(2-acetyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoic acid
CID 70041242
tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
CID 67764218
tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate
CID 159516656
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 10009856
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (CID 70044024) is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C[C@H](COC)OC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The InChIKey is RVKZKSKZEMLPPL-OBDYRVMHSA-N. The full InChI is InChI=1S/C30H43NO8S/c1-7-8-16-27(29(34)39-30(3,4)5)31-28(33)24(17-23-14-11-13-22-12-9-10-15-26(22)23)19-40(35,36)20-25(18-37-6)38-21(2)32/h9-15,24-25,27H,7-8,16-20H2,1-6H3,(H,31,33)/t24-,25+,27+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate has a molecular weight of 577.74 g/mol, XLogP of 4.01, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70044024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).