tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate

C20H29NO7S — CID 155589062

IUPACtert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CC[C@H](COS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7S/c1-6-10-16(14-27-29(5,24)25)17(18(22)28-20(2,3)4)21-19(23)26-13-15-11-8-7-9-12-15/h6-9,11-12,16-17H,1,10,13-14H2,2-5H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyYAFQEKVCDWFVEZ-SJORKVTESA-N
MW427.52 g/mol
LogP2.79
Rot. Bonds10

About tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate

tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate (PubChem CID 155589062) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
PubChem CID155589062
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Nametert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CC[C@H](COS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO7S/c1-6-10-16(14-27-29(5,24)25)17(18(22)28-20(2,3)4)21-19(23)26-13-15-11-8-7-9-12-15/h6-9,11-12,16-17H,1,10,13-14H2,2-5H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyYAFQEKVCDWFVEZ-SJORKVTESA-N
XLogP2.79
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 163283786
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 18316337
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The IUPAC name of tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate (CID 155589062) is tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The canonical SMILES for tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate is C=CC[C@H](COS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The InChIKey is YAFQEKVCDWFVEZ-SJORKVTESA-N. The full InChI is InChI=1S/C20H29NO7S/c1-6-10-16(14-27-29(5,24)25)17(18(22)28-20(2,3)4)21-19(23)26-13-15-11-8-7-9-12-15/h6-9,11-12,16-17H,1,10,13-14H2,2-5H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate?
tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 427.52 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 155589062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).