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

C17H29NO8 — CID 10937649

IUPACdimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)25-14(21)18(15(22)26-17(4,5)6)11(13(20)24-8)9-10-12(19)23-7/h11H,9-10H2,1-8H3/t11-/m1/s1
InChIKeyHBLHIKXVNJAQQJ-LLVKDONJSA-N
MW375.42 g/mol
LogP2.65
Rot. Bonds5

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

dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 10937649) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID10937649
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Namedimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)25-14(21)18(15(22)26-17(4,5)6)11(13(20)24-8)9-10-12(19)23-7/h11H,9-10H2,1-8H3/t11-/m1/s1
InChIKeyHBLHIKXVNJAQQJ-LLVKDONJSA-N
XLogP2.65
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 10937649) is dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)CC[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is HBLHIKXVNJAQQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H29NO8/c1-16(2,3)25-14(21)18(15(22)26-17(4,5)6)11(13(20)24-8)9-10-12(19)23-7/h11H,9-10H2,1-8H3/t11-/m1/s1.
What are the key properties of dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 375.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 10937649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).