1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H33NO8S — CID 89377017

IUPAC1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCS(=O)(=O)CCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO8S/c1-8-28(23,24)12-11-25-14(20)10-9-13(15(21)26-17(2,3)4)19-16(22)27-18(5,6)7/h13H,8-12H2,1-7H3,(H,19,22)/t13-/m0/s1
InChIKeyAZLZUZOWGDCOKD-ZDUSSCGKSA-N
MW423.53 g/mol
LogP1.98
Rot. Bonds9

About 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 89377017) has the molecular formula C18H33NO8S and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID89377017
Molecular FormulaC18H33NO8S
Molecular Weight423.53 g/mol
Exact Mass423.19
IUPAC Name1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCS(=O)(=O)CCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO8S/c1-8-28(23,24)12-11-25-14(20)10-9-13(15(21)26-17(2,3)4)19-16(22)27-18(5,6)7/h13H,8-12H2,1-7H3,(H,19,22)/t13-/m0/s1
InChIKeyAZLZUZOWGDCOKD-ZDUSSCGKSA-N
XLogP1.98
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 135393738
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
1-O-tert-butyl 5-O-[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58812436
bis(2,2-dimethylpropanoyloxymethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11677249
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
N,N-diethylethanamine;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 23649998
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 89377017) is 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CCS(=O)(=O)CCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is AZLZUZOWGDCOKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H33NO8S/c1-8-28(23,24)12-11-25-14(20)10-9-13(15(21)26-17(2,3)4)19-16(22)27-18(5,6)7/h13H,8-12H2,1-7H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 423.53 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-ethylsulfonylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 89377017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).