2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine

C14H22N2O6 — CID 6711443

IUPAC2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine
SMILESCN[C@@H](C)[C@H](N)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H16N2.C4H6O6/c1-8(12-2)10(11)9-6-4-3-5-7-9;5-1(3(7)8)2(6)4(9)10/h3-8,10,12H,11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-,10-;/m0./s1
InChIKeyONJYEUGVOBVYGD-GNAZCLTHSA-N
MW314.34 g/mol
LogP-0.83
Rot. Bonds6

About 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine

2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine (PubChem CID 6711443) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine
PubChem CID6711443
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine
SMILESCN[C@@H](C)[C@H](N)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H16N2.C4H6O6/c1-8(12-2)10(11)9-6-4-3-5-7-9;5-1(3(7)8)2(6)4(9)10/h3-8,10,12H,11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-,10-;/m0./s1
InChIKeyONJYEUGVOBVYGD-GNAZCLTHSA-N
XLogP-0.83
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine 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 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine (CID 6711443) is 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine is CN[C@@H](C)[C@H](N)c1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine?
The InChIKey is ONJYEUGVOBVYGD-GNAZCLTHSA-N. The full InChI is InChI=1S/C10H16N2.C4H6O6/c1-8(12-2)10(11)9-6-4-3-5-7-9;5-1(3(7)8)2(6)4(9)10/h3-8,10,12H,11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-,10-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine?
2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine has a molecular weight of 314.34 g/mol, XLogP of -0.83, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(1R,2S)-2-N-methyl-1-phenylpropane-1,2-diamine is sourced from PubChem (CID 6711443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).