(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid

C7H6O7 — CID 21125848

IUPAC(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid
SMILESO=C(O)C[C@@]1(C(=O)O)C=C(O)C(=O)O1
InChIInChI=1S/C7H6O7/c8-3-1-7(6(12)13,2-4(9)10)14-5(3)11/h1,8H,2H2,(H,9,10)(H,12,13)/t7-/m1/s1
InChIKeyWTMWQIVCMCKGPM-SSDOTTSWSA-N
MW202.12 g/mol
LogP-0.72
Rot. Bonds3

About (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid

(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid (PubChem CID 21125848) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid
PubChem CID21125848
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid
SMILESO=C(O)C[C@@]1(C(=O)O)C=C(O)C(=O)O1
InChIInChI=1S/C7H6O7/c8-3-1-7(6(12)13,2-4(9)10)14-5(3)11/h1,8H,2H2,(H,9,10)(H,12,13)/t7-/m1/s1
InChIKeyWTMWQIVCMCKGPM-SSDOTTSWSA-N
XLogP-0.72
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-5-methyl-5-phenylfuran-2-one
CID 14661185
2-[(5R)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]acetic acid
CID 86707728
2-(2-bromo-5-oxofuran-2-yl)acetic acid
CID 102268884
2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
CID 25244291
3-[2-(carboxymethyl)-4-methoxy-5-oxofuran-2-yl]propanoic acid
CID 10900853
2-(carboxymethyl)-4-oxo-3H-1,3-benzoxazine-2-carboxylic acid
CID 134107078
2-[4-[(2-hydroxyphenyl)methyl]-2-methyl-5-oxomorpholin-2-yl]acetic acid
CID 115068259
3,5-dimethyl-5-(2-oxopropyl)furan-2-one
CID 12997058
(2R)-2-(carboxymethyl)-4-oxo-3-phenylmethoxy-1,3-oxazetidine-2-carboxylic acid
CID 57067292
2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 14726964
2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid
CID 10576392
2-(2,4-dimethyl-1,3-dioxol-2-yl)acetic acid
CID 141319368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid?
The IUPAC name of (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid (CID 21125848) is (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid.
What is the SMILES notation for (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid?
The canonical SMILES for (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid is O=C(O)C[C@@]1(C(=O)O)C=C(O)C(=O)O1.
What is the InChIKey of (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid?
The InChIKey is WTMWQIVCMCKGPM-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H6O7/c8-3-1-7(6(12)13,2-4(9)10)14-5(3)11/h1,8H,2H2,(H,9,10)(H,12,13)/t7-/m1/s1.
What are the key properties of (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid?
(2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid has a molecular weight of 202.12 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carboxymethyl)-4-hydroxy-5-oxofuran-2-carboxylic acid is sourced from PubChem (CID 21125848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).