methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate

C18H25F5N2O5S — CID 166441879

IUPACmethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F5N2O5S/c1-11(16(27)29-5)24-15(26)14(25-17(28)30-18(2,3)4)10-12-6-8-13(9-7-12)31(19,20,21,22)23/h6-9,11,14H,10H2,1-5H3,(H,24,26)(H,25,28)/t11-,14+/m0/s1
InChIKeyWNXIYECEOCIKLJ-SMDDNHRTSA-N
MW476.46 g/mol
LogP4.46
Rot. Bonds7

About methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate (PubChem CID 166441879) has the molecular formula C18H25F5N2O5S and a molecular weight of 476.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate
PubChem CID166441879
Molecular FormulaC18H25F5N2O5S
Molecular Weight476.46 g/mol
Exact Mass476.14
IUPAC Namemethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F5N2O5S/c1-11(16(27)29-5)24-15(26)14(25-17(28)30-18(2,3)4)10-12-6-8-13(9-7-12)31(19,20,21,22)23/h6-9,11,14H,10H2,1-5H3,(H,24,26)(H,25,28)/t11-,14+/m0/s1
InChIKeyWNXIYECEOCIKLJ-SMDDNHRTSA-N
XLogP4.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168289508
2-(2-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3144747
methyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 67445007
Boc-Val-Gly-Aib-Val-Val-Ile-Aib-Phe-Val-Aib-OMe
CID 10260629
(S)-2-((S)-2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-4-mercapto-butyric acid
CID 44358671
tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate
CID 118707448
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-methyl-butanoate
CID 71450441
tert-butyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 71450442
2-(2-tert-Butoxycarbonylamino-3-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3103081
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate (CID 166441879) is methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate?
The InChIKey is WNXIYECEOCIKLJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H25F5N2O5S/c1-11(16(27)29-5)24-15(26)14(25-17(28)30-18(2,3)4)10-12-6-8-13(9-7-12)31(19,20,21,22)23/h6-9,11,14H,10H2,1-5H3,(H,24,26)(H,25,28)/t11-,14+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate has a molecular weight of 476.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]propanoate is sourced from PubChem (CID 166441879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).