ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate

C21H39NO9S — CID 123309482

IUPACditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate
SMILESCC(C)(C)OC(=O)NC(CC(CCCOS(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO9S/c1-19(2,3)29-16(23)14(11-10-12-28-32(26)27)13-15(17(24)30-20(4,5)6)22-18(25)31-21(7,8)9/h14-15H,10-13H2,1-9H3,(H,22,25)(H,26,27)
InChIKeyDWXHWGAMMJKFFA-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.50
Rot. Bonds10

About ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate (PubChem CID 123309482) has the molecular formula C21H39NO9S and a molecular weight of 481.61 g/mol. Its IUPAC name is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate
PubChem CID123309482
Molecular FormulaC21H39NO9S
Molecular Weight481.61 g/mol
Exact Mass481.23
IUPAC Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate
SMILESCC(C)(C)OC(=O)NC(CC(CCCOS(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO9S/c1-19(2,3)29-16(23)14(11-10-12-28-32(26)27)13-15(17(24)30-20(4,5)6)22-18(25)31-21(7,8)9/h14-15H,10-13H2,1-9H3,(H,22,25)(H,26,27)
InChIKeyDWXHWGAMMJKFFA-UHFFFAOYSA-N
XLogP3.50
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
(5R,7S)-8-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 122216767
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate?
The IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate (CID 123309482) is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate.
What is the SMILES notation for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate?
The canonical SMILES for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate is CC(C)(C)OC(=O)NC(CC(CCCOS(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate?
The InChIKey is DWXHWGAMMJKFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO9S/c1-19(2,3)29-16(23)14(11-10-12-28-32(26)27)13-15(17(24)30-20(4,5)6)22-18(25)31-21(7,8)9/h14-15H,10-13H2,1-9H3,(H,22,25)(H,26,27).
What are the key properties of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate?
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate has a molecular weight of 481.61 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate is sourced from PubChem (CID 123309482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).