(2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid

C9H16O5 — CID 15406577

IUPAC(2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid
SMILESCO[C@H](C(=O)O)C(CC(C)C)C(=O)O
InChIInChI=1S/C9H16O5/c1-5(2)4-6(8(10)11)7(14-3)9(12)13/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/t6?,7-/m0/s1
InChIKeyXPOOMMVSPQCGTD-MLWJPKLSSA-N
MW204.22 g/mol
LogP0.83
Rot. Bonds6

About (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid

(2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid (PubChem CID 15406577) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid
PubChem CID15406577
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid
SMILESCO[C@H](C(=O)O)C(CC(C)C)C(=O)O
InChIInChI=1S/C9H16O5/c1-5(2)4-6(8(10)11)7(14-3)9(12)13/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/t6?,7-/m0/s1
InChIKeyXPOOMMVSPQCGTD-MLWJPKLSSA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid?
The IUPAC name of (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid (CID 15406577) is (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid.
What is the SMILES notation for (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid?
The canonical SMILES for (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid is CO[C@H](C(=O)O)C(CC(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid?
The InChIKey is XPOOMMVSPQCGTD-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H16O5/c1-5(2)4-6(8(10)11)7(14-3)9(12)13/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/t6?,7-/m0/s1.
What are the key properties of (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid?
(2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid has a molecular weight of 204.22 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methoxy-3-(2-methylpropyl)butanedioic acid is sourced from PubChem (CID 15406577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).