(2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid

C8H12N2O5 — CID 87857303

IUPAC(2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid
SMILESC=CC(=O)NN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-2-6(11)10-9-5(8(14)15)3-4-7(12)13/h2,5,9H,1,3-4H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyTUBDZANSMSMUME-YFKPBYRVSA-N
MW216.19 g/mol
LogP-0.89
Rot. Bonds7

About (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid

(2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid (PubChem CID 87857303) has the molecular formula C8H12N2O5 and a molecular weight of 216.19 g/mol. Its IUPAC name is (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid
PubChem CID87857303
Molecular FormulaC8H12N2O5
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid
SMILESC=CC(=O)NN[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O5/c1-2-6(11)10-9-5(8(14)15)3-4-7(12)13/h2,5,9H,1,3-4H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyTUBDZANSMSMUME-YFKPBYRVSA-N
XLogP-0.89
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(3-aminopropanoyl)hydrazinyl]pentanedioic acid
CID 87805469
2-(2-Prop-2-enoylhydrazinyl)pentanedioic acid
CID 87857304
(2S)-5-amino-5-oxo-2-(2-prop-2-enoylhydrazinyl)pentanoic acid
CID 141766093
2-Aminopentanedioic acid;prop-2-enamide
CID 175248365
5-Amino-5-oxo-2-(2-prop-2-enoylhydrazinyl)pentanoic acid
CID 175329743
4-Amino-5-oxo-5-(2-prop-2-enoylhydrazinyl)pentanoic acid
CID 175361096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid?
The IUPAC name of (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid (CID 87857303) is (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid is C=CC(=O)NN[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid?
The InChIKey is TUBDZANSMSMUME-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O5/c1-2-6(11)10-9-5(8(14)15)3-4-7(12)13/h2,5,9H,1,3-4H2,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid?
(2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid has a molecular weight of 216.19 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-prop-2-enoylhydrazinyl)pentanedioic acid is sourced from PubChem (CID 87857303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).