(2R,3S)-2-amino-3-cyanopentanedioic acid

C6H8N2O4 — CID 162885810

IUPAC(2R,3S)-2-amino-3-cyanopentanedioic acid
SMILESN#C[C@@H](CC(=O)O)[C@@H](N)C(=O)O
InChIInChI=1S/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/t3-,5-/m1/s1
InChIKeyILQROMFBFXKCAZ-NQXXGFSBSA-N
MW172.14 g/mol
LogP-0.99
Rot. Bonds4

About (2R,3S)-2-amino-3-cyanopentanedioic acid

(2R,3S)-2-amino-3-cyanopentanedioic acid (PubChem CID 162885810) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-cyanopentanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-cyanopentanedioic acid
PubChem CID162885810
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name(2R,3S)-2-amino-3-cyanopentanedioic acid
SMILESN#C[C@@H](CC(=O)O)[C@@H](N)C(=O)O
InChIInChI=1S/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/t3-,5-/m1/s1
InChIKeyILQROMFBFXKCAZ-NQXXGFSBSA-N
XLogP-0.99
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,3-diaminopentanedioic acid;dihydrochloride
CID 156620465
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
3,3-dicyanopropanoic acid
CID 22288491
(2R,3S)-2-amino-3-methylpentanedioic acid
CID 6604760
(3R)-2-amino-3-methylpentanedioic acid
CID 90857110
azane;3-cyanopentanedioic acid
CID 175179409
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
CID 131864134
CID 131864134
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-aminobutanedioic acid;selane
CID 174828111
2-aminobutanedioic acid;molybdenum
CID 76550864

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-cyanopentanedioic acid?
The IUPAC name of (2R,3S)-2-amino-3-cyanopentanedioic acid (CID 162885810) is (2R,3S)-2-amino-3-cyanopentanedioic acid.
What is the SMILES notation for (2R,3S)-2-amino-3-cyanopentanedioic acid?
The canonical SMILES for (2R,3S)-2-amino-3-cyanopentanedioic acid is N#C[C@@H](CC(=O)O)[C@@H](N)C(=O)O.
What is the InChIKey of (2R,3S)-2-amino-3-cyanopentanedioic acid?
The InChIKey is ILQROMFBFXKCAZ-NQXXGFSBSA-N. The full InChI is InChI=1S/C6H8N2O4/c7-2-3(1-4(9)10)5(8)6(11)12/h3,5H,1,8H2,(H,9,10)(H,11,12)/t3-,5-/m1/s1.
What are the key properties of (2R,3S)-2-amino-3-cyanopentanedioic acid?
(2R,3S)-2-amino-3-cyanopentanedioic acid has a molecular weight of 172.14 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-cyanopentanedioic acid is sourced from PubChem (CID 162885810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).