(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid

C14H22O9 — CID 90779230

IUPAC(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O[C@@H](C(=O)O)[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H22O9/c1-5(2)7(11(16)17)9(15)14(22)23-10(13(20)21)8(6(3)4)12(18)19/h5-10,15H,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+,10+/m0/s1
InChIKeyNYTQMCFXNJVIRK-AXTSPUMRSA-N
MW334.32 g/mol
LogP0.06
Rot. Bonds9

About (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid

(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid (PubChem CID 90779230) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid
PubChem CID90779230
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O[C@@H](C(=O)O)[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H22O9/c1-5(2)7(11(16)17)9(15)14(22)23-10(13(20)21)8(6(3)4)12(18)19/h5-10,15H,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+,10+/m0/s1
InChIKeyNYTQMCFXNJVIRK-AXTSPUMRSA-N
XLogP0.06
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid?
The IUPAC name of (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid (CID 90779230) is (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid?
The canonical SMILES for (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid is CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O[C@@H](C(=O)O)[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid?
The InChIKey is NYTQMCFXNJVIRK-AXTSPUMRSA-N. The full InChI is InChI=1S/C14H22O9/c1-5(2)7(11(16)17)9(15)14(22)23-10(13(20)21)8(6(3)4)12(18)19/h5-10,15H,1-4H3,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+,10+/m0/s1.
What are the key properties of (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid?
(2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid has a molecular weight of 334.32 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoyl]oxy-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 90779230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).