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

C6H11NO4 — CID 174449762

IUPAC2-amino-3-(oxomethylidene)pentanoic acid;hydrate
SMILESCCC(=C=O)C(N)C(=O)O.O
InChIInChI=1S/C6H9NO3.H2O/c1-2-4(3-8)5(7)6(9)10;/h5H,2,7H2,1H3,(H,9,10);1H2
InChIKeyAOLJZGBDGOTMJX-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.26
Rot. Bonds3

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

2-amino-3-(oxomethylidene)pentanoic acid;hydrate (PubChem CID 174449762) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-amino-3-(oxomethylidene)pentanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(oxomethylidene)pentanoic acid;hydrate
PubChem CID174449762
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-amino-3-(oxomethylidene)pentanoic acid;hydrate
SMILESCCC(=C=O)C(N)C(=O)O.O
InChIInChI=1S/C6H9NO3.H2O/c1-2-4(3-8)5(7)6(9)10;/h5H,2,7H2,1H3,(H,9,10);1H2
InChIKeyAOLJZGBDGOTMJX-UHFFFAOYSA-N
XLogP-1.26
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)pentanoic acid;hydrate?
The IUPAC name of 2-amino-3-(oxomethylidene)pentanoic acid;hydrate (CID 174449762) is 2-amino-3-(oxomethylidene)pentanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(oxomethylidene)pentanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(oxomethylidene)pentanoic acid;hydrate is CCC(=C=O)C(N)C(=O)O.O.
What is the InChIKey of 2-amino-3-(oxomethylidene)pentanoic acid;hydrate?
The InChIKey is AOLJZGBDGOTMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.H2O/c1-2-4(3-8)5(7)6(9)10;/h5H,2,7H2,1H3,(H,9,10);1H2.
What are the key properties of 2-amino-3-(oxomethylidene)pentanoic acid;hydrate?
2-amino-3-(oxomethylidene)pentanoic acid;hydrate has a molecular weight of 161.16 g/mol, XLogP of -1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(oxomethylidene)pentanoic acid;hydrate is sourced from PubChem (CID 174449762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).