ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate

C20H35NO8 — CID 139765967

IUPACditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate
SMILESCCC(=O)OC(C(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO8/c1-11-12(22)26-14(16(24)28-19(5,6)7)13(15(23)27-18(2,3)4)21-17(25)29-20(8,9)10/h13-14H,11H2,1-10H3,(H,21,25)
InChIKeyIUDHAWBINJZCHQ-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.88
Rot. Bonds6

About ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate (PubChem CID 139765967) has the molecular formula C20H35NO8 and a molecular weight of 417.50 g/mol. Its IUPAC name is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate
PubChem CID139765967
Molecular FormulaC20H35NO8
Molecular Weight417.50 g/mol
Exact Mass417.24
IUPAC Nameditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate
SMILESCCC(=O)OC(C(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO8/c1-11-12(22)26-14(16(24)28-19(5,6)7)13(15(23)27-18(2,3)4)21-17(25)29-20(8,9)10/h13-14H,11H2,1-10H3,(H,21,25)
InChIKeyIUDHAWBINJZCHQ-UHFFFAOYSA-N
XLogP2.88
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.88
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

diethyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 393376
(2S,3S)-3-hydroxy-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 16751032
(3S)-N-(tert-Butoxycarbonyl)-3-hydroxy-L-aspartic acid dimethyl ester
CID 29979090
dimethyl (2S,3R)-2-(methoxycarbonylamino)-3-(2,2,2-trifluoroacetyl)oxybutanedioate
CID 101934407
dimethyl (2S,3S)-2-(methoxycarbonylamino)-3-(2,2,2-trifluoroacetyl)oxybutanedioate
CID 101934408
Diethyl 2-((tert-butoxycarbonyl)amino)-3-hydroxysuccinate
CID 496611
dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate
CID 91751447
butyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetane-2-carboxylate
CID 21597659
(3S)-2-hydroxy-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53896749
2,3-bis[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy]propanoic acid
CID 54479661
Ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
CID 59572192
diethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 59748397

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate?
The IUPAC name of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate (CID 139765967) is ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate.
What is the SMILES notation for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate?
The canonical SMILES for ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate is CCC(=O)OC(C(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate?
The InChIKey is IUDHAWBINJZCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO8/c1-11-12(22)26-14(16(24)28-19(5,6)7)13(15(23)27-18(2,3)4)21-17(25)29-20(8,9)10/h13-14H,11H2,1-10H3,(H,21,25).
What are the key properties of ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate?
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propanoyloxybutanedioate has a molecular weight of 417.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 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]-3-propanoyloxybutanedioate is sourced from PubChem (CID 139765967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).