(2S)-2-(2-cyanoanilino)butanedioic acid

C11H10N2O4 — CID 70229683

IUPAC(2S)-2-(2-cyanoanilino)butanedioic acid
SMILESN#Cc1ccccc1N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H10N2O4/c12-6-7-3-1-2-4-8(7)13-9(11(16)17)5-10(14)15/h1-4,9,13H,5H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQVDQFNJMLSPZFB-VIFPVBQESA-N
MW234.21 g/mol
LogP0.90
Rot. Bonds5

About (2S)-2-(2-cyanoanilino)butanedioic acid

(2S)-2-(2-cyanoanilino)butanedioic acid (PubChem CID 70229683) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2S)-2-(2-cyanoanilino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyanoanilino)butanedioic acid
PubChem CID70229683
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(2S)-2-(2-cyanoanilino)butanedioic acid
SMILESN#Cc1ccccc1N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H10N2O4/c12-6-7-3-1-2-4-8(7)13-9(11(16)17)5-10(14)15/h1-4,9,13H,5H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyQVDQFNJMLSPZFB-VIFPVBQESA-N
XLogP0.90
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 113496799
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
2-(2-cyanoanilino)-N-ethylpropanamide
CID 43086100
(2R)-2-[(5-cyano-6-methyl-2-pyridinyl)amino]butanedioic acid
CID 166401672
(2S)-2-(9H-fluoren-1-ylamino)butanedioic acid
CID 90023678
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
3-[(2-cyanophenyl)sulfamoyl]-2-methylpropanoic acid
CID 82019591
2-[[(Z)-2-cyano-3-(2-cyanoanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyanoanilino)butanedioic acid?
The IUPAC name of (2S)-2-(2-cyanoanilino)butanedioic acid (CID 70229683) is (2S)-2-(2-cyanoanilino)butanedioic acid.
What is the SMILES notation for (2S)-2-(2-cyanoanilino)butanedioic acid?
The canonical SMILES for (2S)-2-(2-cyanoanilino)butanedioic acid is N#Cc1ccccc1N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-cyanoanilino)butanedioic acid?
The InChIKey is QVDQFNJMLSPZFB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10N2O4/c12-6-7-3-1-2-4-8(7)13-9(11(16)17)5-10(14)15/h1-4,9,13H,5H2,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-cyanoanilino)butanedioic acid?
(2S)-2-(2-cyanoanilino)butanedioic acid has a molecular weight of 234.21 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyanoanilino)butanedioic acid is sourced from PubChem (CID 70229683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).