(2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane

C39H56O40 — CID 158909467

IUPAC(2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane
SMILESC.C.C.C.O=C(O)CC(C(=O)C(=O)O)C(O)C(=O)O.O=C(O)C[C@@H](C(=O)C(=O)O)[C@@H](O)C(=O)O.O=C(O)C[C@@H](C(=O)C(=O)O)[C@H](O)C(=O)O.O=C(O)C[C@H](C(=O)C(=O)O)[C@@H](O)C(=O)O.O=C(O)C[C@H](C(=O)C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/5C7H8O8.4CH4/c5*8-3(9)1-2(4(10)6(12)13)5(11)7(14)15;;;;/h5*2,4,10H,1H2,(H,8,9)(H,12,13)(H,14,15);4*1H4/t2*2-,4+;2*2-,4-;;;;;/m1010...../s1
InChIKeyJGLNVEAOUKRKLD-RQCPQCEFSA-N
MW1164.84 g/mol
LogP-6.57
Rot. Bonds30

About (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane

(2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane (PubChem CID 158909467) has the molecular formula C39H56O40 and a molecular weight of 1164.84 g/mol. Its IUPAC name is (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane.

Molecular Properties

Compound Name(2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane
PubChem CID158909467
Molecular FormulaC39H56O40
Molecular Weight1164.84 g/mol
Exact Mass1164.23
IUPAC Name(2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane
SMILESC.C.C.C.O=C(O)CC(C(=O)C(=O)O)C(O)C(=O)O.O=C(O)C[C@@H](C(=O)C(=O)O)[C@@H](O)C(=O)O.O=C(O)C[C@@H](C(=O)C(=O)O)[C@H](O)C(=O)O.O=C(O)C[C@H](C(=O)C(=O)O)[C@@H](O)C(=O)O.O=C(O)C[C@H](C(=O)C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/5C7H8O8.4CH4/c5*8-3(9)1-2(4(10)6(12)13)5(11)7(14)15;;;;/h5*2,4,10H,1H2,(H,8,9)(H,12,13)(H,14,15);4*1H4/t2*2-,4+;2*2-,4-;;;;;/m1010...../s1
InChIKeyJGLNVEAOUKRKLD-RQCPQCEFSA-N
XLogP-6.57
TPSA746.00 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.84
LogP ≤ 5-6.57
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
potassium (2R,3R)-2-(carboxymethyl)-3,4-dihydroxy-4-oxobutanoate
CID 122361543
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid
CID 18977026
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2,3,4-trihydroxyhexanedioic acid
CID 19899983
1-phosphanylpropane-1,2,3-tricarboxylic acid
CID 57174577
(2R,3S,4S)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 13295408
(2R,3R,4R)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 16638226
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
2-[2-(carboxymethylamino)-1-hydroxy-2-oxoethyl]butanedioic acid
CID 24800405
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane?
The IUPAC name of (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane (CID 158909467) is (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane.
What is the SMILES notation for (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane?
The canonical SMILES for (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane is C.C.C.C.O=C(O)CC(C(=O)C(=O)O)C(O)C(=O)O.O=C(O)C[C@@H](C(=O)C(=O)O)[C@@H](O)C(=O)O.O=C(O)C[C@@H](C(=O)C(=O)O)[C@H](O)C(=O)O.O=C(O)C[C@H](C(=O)C(=O)O)[C@@H](O)C(=O)O.O=C(O)C[C@H](C(=O)C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane?
The InChIKey is JGLNVEAOUKRKLD-RQCPQCEFSA-N. The full InChI is InChI=1S/5C7H8O8.4CH4/c5*8-3(9)1-2(4(10)6(12)13)5(11)7(14)15;;;;/h5*2,4,10H,1H2,(H,8,9)(H,12,13)(H,14,15);4*1H4/t2*2-,4+;2*2-,4-;;;;;/m1010...../s1.
What are the key properties of (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane?
(2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane has a molecular weight of 1164.84 g/mol, XLogP of -6.57, 30 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3R)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2R,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;(2S,3S)-3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;3-(carboxymethyl)-2-hydroxy-4-oxopentanedioic acid;methane is sourced from PubChem (CID 158909467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).