dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate

C13H21NO8 — CID 11012604

IUPACdimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate
SMILESCOC(=O)C(NC(=O)[C@@H](OC(C)=O)C(C)C)(OC)C(=O)OC
InChIInChI=1S/C13H21NO8/c1-7(2)9(22-8(3)15)10(16)14-13(21-6,11(17)19-4)12(18)20-5/h7,9H,1-6H3,(H,14,16)/t9-/m0/s1
InChIKeyZCJIYOPNSROKQH-VIFPVBQESA-N
MW319.31 g/mol
LogP-0.62
Rot. Bonds7

About dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate

dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate (PubChem CID 11012604) has the molecular formula C13H21NO8 and a molecular weight of 319.31 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate
PubChem CID11012604
Molecular FormulaC13H21NO8
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Namedimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate
SMILESCOC(=O)C(NC(=O)[C@@H](OC(C)=O)C(C)C)(OC)C(=O)OC
InChIInChI=1S/C13H21NO8/c1-7(2)9(22-8(3)15)10(16)14-13(21-6,11(17)19-4)12(18)20-5/h7,9H,1-6H3,(H,14,16)/t9-/m0/s1
InChIKeyZCJIYOPNSROKQH-VIFPVBQESA-N
XLogP-0.62
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
CID 10968213
diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate
CID 166441797
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
CID 102499783
methyl 3-(hydroxyamino)-2,2,4,4-tetramethylpentanoate
CID 16658549
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
methyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropanoate
CID 79011701
methyl (2S,3S)-2-acetamido-3-hydroxy-2,4-dimethylpentanoate
CID 11424486
2-chloropropane;methyl acetate
CID 157293612

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate?
The IUPAC name of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate (CID 11012604) is dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate.
What is the SMILES notation for dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate?
The canonical SMILES for dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate is COC(=O)C(NC(=O)[C@@H](OC(C)=O)C(C)C)(OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate?
The InChIKey is ZCJIYOPNSROKQH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO8/c1-7(2)9(22-8(3)15)10(16)14-13(21-6,11(17)19-4)12(18)20-5/h7,9H,1-6H3,(H,14,16)/t9-/m0/s1.
What are the key properties of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate?
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate has a molecular weight of 319.31 g/mol, XLogP of -0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate is sourced from PubChem (CID 11012604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).