(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid

C9H16O7 — CID 20640159

IUPAC(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid
SMILESCC(CO)([C@H](O)CO)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O7/c1-9(4-11,6(12)3-10)5(8(15)16)2-7(13)14/h5-6,10-12H,2-4H2,1H3,(H,13,14)(H,15,16)/t5-,6+,9?/m0/s1
InChIKeyPFRTXCOBMJIONU-NSYCXJRNSA-N
MW236.22 g/mol
LogP-1.49
Rot. Bonds7

About (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid

(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid (PubChem CID 20640159) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid
PubChem CID20640159
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid
SMILESCC(CO)([C@H](O)CO)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16O7/c1-9(4-11,6(12)3-10)5(8(15)16)2-7(13)14/h5-6,10-12H,2-4H2,1H3,(H,13,14)(H,15,16)/t5-,6+,9?/m0/s1
InChIKeyPFRTXCOBMJIONU-NSYCXJRNSA-N
XLogP-1.49
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid?
The IUPAC name of (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid (CID 20640159) is (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid.
What is the SMILES notation for (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid?
The canonical SMILES for (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid is CC(CO)([C@H](O)CO)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid?
The InChIKey is PFRTXCOBMJIONU-NSYCXJRNSA-N. The full InChI is InChI=1S/C9H16O7/c1-9(4-11,6(12)3-10)5(8(15)16)2-7(13)14/h5-6,10-12H,2-4H2,1H3,(H,13,14)(H,15,16)/t5-,6+,9?/m0/s1.
What are the key properties of (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid?
(2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid has a molecular weight of 236.22 g/mol, XLogP of -1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-1,3,4-trihydroxy-2-methylbutan-2-yl]butanedioic acid is sourced from PubChem (CID 20640159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).