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

C29H41NO8S — CID 70041703

IUPACtert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CCOC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO8S/c1-6-8-16-25(27(32)38-29(3,4)5)30-26(31)23(20-39(34,35)18-17-37-28(33)36-7-2)19-22-14-11-13-21-12-9-10-15-24(21)22/h9-15,23,25H,6-8,16-20H2,1-5H3,(H,30,31)/t23-,25+/m1/s1
InChIKeyWMUNHXYFKJHMCP-NOZRDPDXSA-N
MW563.71 g/mol
LogP4.60
Rot. Bonds14

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

tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate (PubChem CID 70041703) has the molecular formula C29H41NO8S and a molecular weight of 563.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
PubChem CID70041703
Molecular FormulaC29H41NO8S
Molecular Weight563.71 g/mol
Exact Mass563.26
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CCOC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO8S/c1-6-8-16-25(27(32)38-29(3,4)5)30-26(31)23(20-39(34,35)18-17-37-28(33)36-7-2)19-22-14-11-13-21-12-9-10-15-24(21)22/h9-15,23,25H,6-8,16-20H2,1-5H3,(H,30,31)/t23-,25+/m1/s1
InChIKeyWMUNHXYFKJHMCP-NOZRDPDXSA-N
XLogP4.60
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate (CID 70041703) is tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CCOC(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The InChIKey is WMUNHXYFKJHMCP-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H41NO8S/c1-6-8-16-25(27(32)38-29(3,4)5)30-26(31)23(20-39(34,35)18-17-37-28(33)36-7-2)19-22-14-11-13-21-12-9-10-15-24(21)22/h9-15,23,25H,6-8,16-20H2,1-5H3,(H,30,31)/t23-,25+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate has a molecular weight of 563.71 g/mol, XLogP of 4.60, 14 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-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70041703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).