diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

C19H34N2O7 — CID 163263423

IUPACdiethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
InChIInChI=1S/C19H34N2O7/c1-8-26-14(22)11-10-13(17(24)27-9-2)20-16(23)15(12(3)4)21-18(25)28-19(5,6)7/h12-13,15H,8-11H2,1-7H3,(H,20,23)(H,21,25)/t13-,15-/m0/s1/i/hD
InChIKeyXQUOXYWRTZLKBS-FPMSTDDNSA-N
MW403.49 g/mol
LogP1.93
Rot. Bonds10

About diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 163263423) has the molecular formula C19H34N2O7 and a molecular weight of 403.49 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
PubChem CID163263423
Molecular FormulaC19H34N2O7
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Namediethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILES[2H]N(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
InChIInChI=1S/C19H34N2O7/c1-8-26-14(22)11-10-13(17(24)27-9-2)20-16(23)15(12(3)4)21-18(25)28-19(5,6)7/h12-13,15H,8-11H2,1-7H3,(H,20,23)(H,21,25)/t13-,15-/m0/s1/i/hD
InChIKeyXQUOXYWRTZLKBS-FPMSTDDNSA-N
XLogP1.93
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 163263423) is diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C.
What is the InChIKey of diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is XQUOXYWRTZLKBS-FPMSTDDNSA-N. The full InChI is InChI=1S/C19H34N2O7/c1-8-26-14(22)11-10-13(17(24)27-9-2)20-16(23)15(12(3)4)21-18(25)28-19(5,6)7/h12-13,15H,8-11H2,1-7H3,(H,20,23)(H,21,25)/t13-,15-/m0/s1/i/hD.
What are the key properties of diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate?
diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 403.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[(2S)-2-[deuterio-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 163263423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).