ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate

C17H32N2O6 — CID 89002425

IUPACditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate
SMILESCC(C)(C)OC(=O)CC(NC(=O)CCOCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O6/c1-16(2,3)24-14(21)11-12(15(22)25-17(4,5)6)19-13(20)7-9-23-10-8-18/h12H,7-11,18H2,1-6H3,(H,19,20)
InChIKeyWKXRQCQCIRLWOD-UHFFFAOYSA-N
MW360.45 g/mol
LogP0.91
Rot. Bonds9

About ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate

ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate (PubChem CID 89002425) has the molecular formula C17H32N2O6 and a molecular weight of 360.45 g/mol. Its IUPAC name is ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate
PubChem CID89002425
Molecular FormulaC17H32N2O6
Molecular Weight360.45 g/mol
Exact Mass360.23
IUPAC Nameditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate
SMILESCC(C)(C)OC(=O)CC(NC(=O)CCOCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O6/c1-16(2,3)24-14(21)11-12(15(22)25-17(4,5)6)19-13(20)7-9-23-10-8-18/h12H,7-11,18H2,1-6H3,(H,19,20)
InChIKeyWKXRQCQCIRLWOD-UHFFFAOYSA-N
XLogP0.91
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
Boc-Ala-Azi(CO2Et)-OEt
CID 10522369
Diethyl 2-acetamidosuccinate
CID 575672
N-Acetylaspartic acid, dibutyl ester
CID 6426994
Diethyl (tert-butoxycarbonyl)-L-aspartate
CID 10957183
Triethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 25068288
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
1-O,1-O-dimethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516668
diethyl (2R,3R)-2,3-bis[[(2S)-2-amino-3-methylbutanoyl]amino]butanedioate
CID 134844434
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
CID 134999446
2-O-ethyl 1-O,1-O-dimethyl 2-acetamido-1-methylethane-1,1,2-tricarboxylate
CID 134999941
2-O-ethyl 1-O,1-O-dipropan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999942

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate (CID 89002425) is ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)CCOCCN)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate?
The InChIKey is WKXRQCQCIRLWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6/c1-16(2,3)24-14(21)11-12(15(22)25-17(4,5)6)19-13(20)7-9-23-10-8-18/h12H,7-11,18H2,1-6H3,(H,19,20).
What are the key properties of ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate?
ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate has a molecular weight of 360.45 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate is sourced from PubChem (CID 89002425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).