dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate

C16H27NO8 — CID 53401949

IUPACdimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
SMILESCOC(=O)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-15(2,3)24-13(20)17(14(21)25-16(4,5)6)10(12(19)23-8)9-11(18)22-7/h10H,9H2,1-8H3
InChIKeyALQXXUHPEAESLZ-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.26
Rot. Bonds4

About dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate

dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate (PubChem CID 53401949) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
PubChem CID53401949
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Namedimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
SMILESCOC(=O)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-15(2,3)24-13(20)17(14(21)25-16(4,5)6)10(12(19)23-8)9-11(18)22-7/h10H,9H2,1-8H3
InChIKeyALQXXUHPEAESLZ-UHFFFAOYSA-N
XLogP2.26
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The IUPAC name of dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate (CID 53401949) is dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate.
What is the SMILES notation for dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The canonical SMILES for dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate is COC(=O)CC(C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The InChIKey is ALQXXUHPEAESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO8/c1-15(2,3)24-13(20)17(14(21)25-16(4,5)6)10(12(19)23-8)9-11(18)22-7/h10H,9H2,1-8H3.
What are the key properties of dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate has a molecular weight of 361.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate is sourced from PubChem (CID 53401949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).