(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid

C11H13NO5 — CID 2760073

IUPAC(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyXUPDOKFGWPFCPJ-RKDXNWHRSA-N
MW239.23 g/mol
LogP-0.26
Rot. Bonds4

About (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid

(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid (PubChem CID 2760073) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid
PubChem CID2760073
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m1/s1
InChIKeyXUPDOKFGWPFCPJ-RKDXNWHRSA-N
XLogP-0.26
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid (CID 2760073) is (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid?
The InChIKey is XUPDOKFGWPFCPJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13NO5/c1-6-2-4-7(5-3-6)12-10(15)8(13)9(14)11(16)17/h2-5,8-9,13-14H,1H3,(H,12,15)(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid?
(2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-(4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2760073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).