2-amino-3-(oxomethylidene)pentanedioic acid;hydrate

C6H9NO6 — CID 160847682

IUPAC2-amino-3-(oxomethylidene)pentanedioic acid;hydrate
SMILESNC(C(=O)O)C(=C=O)CC(=O)O.O
InChIInChI=1S/C6H7NO5.H2O/c7-5(6(11)12)3(2-8)1-4(9)10;/h5H,1,7H2,(H,9,10)(H,11,12);1H2
InChIKeyUXZLLBOXTIDILR-UHFFFAOYSA-N
MW191.14 g/mol
LogP-2.19
Rot. Bonds4

About 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate

2-amino-3-(oxomethylidene)pentanedioic acid;hydrate (PubChem CID 160847682) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(oxomethylidene)pentanedioic acid;hydrate
PubChem CID160847682
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name2-amino-3-(oxomethylidene)pentanedioic acid;hydrate
SMILESNC(C(=O)O)C(=C=O)CC(=O)O.O
InChIInChI=1S/C6H7NO5.H2O/c7-5(6(11)12)3(2-8)1-4(9)10;/h5H,1,7H2,(H,9,10)(H,11,12);1H2
InChIKeyUXZLLBOXTIDILR-UHFFFAOYSA-N
XLogP-2.19
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate?
The IUPAC name of 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate (CID 160847682) is 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate.
What is the SMILES notation for 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate?
The canonical SMILES for 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate is NC(C(=O)O)C(=C=O)CC(=O)O.O.
What is the InChIKey of 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate?
The InChIKey is UXZLLBOXTIDILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5.H2O/c7-5(6(11)12)3(2-8)1-4(9)10;/h5H,1,7H2,(H,9,10)(H,11,12);1H2.
What are the key properties of 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate?
2-amino-3-(oxomethylidene)pentanedioic acid;hydrate has a molecular weight of 191.14 g/mol, XLogP of -2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(oxomethylidene)pentanedioic acid;hydrate is sourced from PubChem (CID 160847682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).