(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid

C10H16O6 — CID 87816169

IUPAC(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOC(=O)C(C(=O)OC)[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C10H16O6/c1-5(2)6(8(11)12)7(9(13)15-3)10(14)16-4/h5-7H,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyREAOVFPCXHIISK-LURJTMIESA-N
MW232.23 g/mol
LogP0.31
Rot. Bonds5

About (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid

(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 87816169) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID87816169
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOC(=O)C(C(=O)OC)[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C10H16O6/c1-5(2)6(8(11)12)7(9(13)15-3)10(14)16-4/h5-7H,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyREAOVFPCXHIISK-LURJTMIESA-N
XLogP0.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303
(2R,3R)-3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
CID 162867940
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
(2S,3S)-2-hydrazinyl-3-propan-2-ylbutanedioic acid
CID 15275461
acetic acid;alumane;3-methyl-2-propan-2-ylbutanoic acid
CID 175060887
(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid
CID 14305494
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid (CID 87816169) is (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid is COC(=O)C(C(=O)OC)[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is REAOVFPCXHIISK-LURJTMIESA-N. The full InChI is InChI=1S/C10H16O6/c1-5(2)6(8(11)12)7(9(13)15-3)10(14)16-4/h5-7H,1-4H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid?
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 232.23 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 87816169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).