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

C12H19NO7 — CID 10968213

IUPACdimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
SMILESCOC(=O)C(NC(=O)[C@@H](OC(C)=O)C(C)C)C(=O)OC
InChIInChI=1S/C12H19NO7/c1-6(2)9(20-7(3)14)10(15)13-8(11(16)18-4)12(17)19-5/h6,8-9H,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyCYHYYJKXAKVYTP-VIFPVBQESA-N
MW289.28 g/mol
LogP-0.60
Rot. Bonds6

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

dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate (PubChem CID 10968213) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
PubChem CID10968213
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Namedimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
SMILESCOC(=O)C(NC(=O)[C@@H](OC(C)=O)C(C)C)C(=O)OC
InChIInChI=1S/C12H19NO7/c1-6(2)9(20-7(3)14)10(15)13-8(11(16)18-4)12(17)19-5/h6,8-9H,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyCYHYYJKXAKVYTP-VIFPVBQESA-N
XLogP-0.60
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]-2-methoxypropanedioate
CID 11012604
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
CID 25227982
methyl (2R,3R)-3-acetyloxy-2,3-dihydroxypropanoate
CID 15664036
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 163043863
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate
CID 100971142
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
CID 10241996

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate?
The IUPAC name of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate (CID 10968213) is dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate.
What is the SMILES notation for dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate?
The canonical SMILES for dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate is COC(=O)C(NC(=O)[C@@H](OC(C)=O)C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate?
The InChIKey is CYHYYJKXAKVYTP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO7/c1-6(2)9(20-7(3)14)10(15)13-8(11(16)18-4)12(17)19-5/h6,8-9H,1-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate?
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate has a molecular weight of 289.28 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate is sourced from PubChem (CID 10968213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).