diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate

C18H29NO9 — CID 166441797

IUPACdiethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(NC(=O)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(C)=O)C(=O)OCC
InChIInChI=1S/C18H29NO9/c1-8-25-16(23)18(7,17(24)26-9-2)19-15(22)14(28-13(6)21)10(3)11(4)27-12(5)20/h10-11,14H,8-9H2,1-7H3,(H,19,22)/t10-,11+,14+/m0/s1
InChIKeyZUWDYUQJFFNKNB-MISXGVKJSA-N
MW403.43 g/mol
LogP0.51
Rot. Bonds10

About diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate

diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate (PubChem CID 166441797) has the molecular formula C18H29NO9 and a molecular weight of 403.43 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate
PubChem CID166441797
Molecular FormulaC18H29NO9
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Namediethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(NC(=O)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(C)=O)C(=O)OCC
InChIInChI=1S/C18H29NO9/c1-8-25-16(23)18(7,17(24)26-9-2)19-15(22)14(28-13(6)21)10(3)11(4)27-12(5)20/h10-11,14H,8-9H2,1-7H3,(H,19,22)/t10-,11+,14+/m0/s1
InChIKeyZUWDYUQJFFNKNB-MISXGVKJSA-N
XLogP0.51
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
CID 89020975
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] acetate
CID 137320952
ethyl acetate;bis(propan-2-ol)
CID 87186921
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate
CID 11012604
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
CID 175506846
ethyl acetate;propan-2-ol;hydrate
CID 22041847
3-hydroxyoctan-2-yl acetate
CID 141290768
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate (CID 166441797) is diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate is CCOC(=O)C(C)(NC(=O)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate?
The InChIKey is ZUWDYUQJFFNKNB-MISXGVKJSA-N. The full InChI is InChI=1S/C18H29NO9/c1-8-25-16(23)18(7,17(24)26-9-2)19-15(22)14(28-13(6)21)10(3)11(4)27-12(5)20/h10-11,14H,8-9H2,1-7H3,(H,19,22)/t10-,11+,14+/m0/s1.
What are the key properties of diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate?
diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate has a molecular weight of 403.43 g/mol, XLogP of 0.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate is sourced from PubChem (CID 166441797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).