2-amino-3-(oxomethylidene)pentanedioic acid

C6H7NO5 — CID 160847683

IUPAC2-amino-3-(oxomethylidene)pentanedioic acid
SMILESNC(C(=O)O)C(=C=O)CC(=O)O
InChIInChI=1S/C6H7NO5/c7-5(6(11)12)3(2-8)1-4(9)10/h5H,1,7H2,(H,9,10)(H,11,12)
InChIKeySIVVUKGCWMHLHZ-UHFFFAOYSA-N
MW173.12 g/mol
LogP-1.37
Rot. Bonds4

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

2-amino-3-(oxomethylidene)pentanedioic acid (PubChem CID 160847683) has the molecular formula C6H7NO5 and a molecular weight of 173.12 g/mol. Its IUPAC name is 2-amino-3-(oxomethylidene)pentanedioic acid.

Molecular Properties

Compound Name2-amino-3-(oxomethylidene)pentanedioic acid
PubChem CID160847683
Molecular FormulaC6H7NO5
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name2-amino-3-(oxomethylidene)pentanedioic acid
SMILESNC(C(=O)O)C(=C=O)CC(=O)O
InChIInChI=1S/C6H7NO5/c7-5(6(11)12)3(2-8)1-4(9)10/h5H,1,7H2,(H,9,10)(H,11,12)
InChIKeySIVVUKGCWMHLHZ-UHFFFAOYSA-N
XLogP-1.37
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 343167
CID 343167
CID 129723136
CID 129723136
CID 87247381
CID 87247381
CID 160847682
CID 160847682
CID 174449762
CID 174449762
CID 174674794
CID 174674794
CID 92148586
CID 92148586
CID 154083021
CID 154083021
CID 174383234
CID 174383234

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(oxomethylidene)pentanedioic acid?
The IUPAC name of 2-amino-3-(oxomethylidene)pentanedioic acid (CID 160847683) is 2-amino-3-(oxomethylidene)pentanedioic acid.
What is the SMILES notation for 2-amino-3-(oxomethylidene)pentanedioic acid?
The canonical SMILES for 2-amino-3-(oxomethylidene)pentanedioic acid is NC(C(=O)O)C(=C=O)CC(=O)O.
What is the InChIKey of 2-amino-3-(oxomethylidene)pentanedioic acid?
The InChIKey is SIVVUKGCWMHLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO5/c7-5(6(11)12)3(2-8)1-4(9)10/h5H,1,7H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-3-(oxomethylidene)pentanedioic acid?
2-amino-3-(oxomethylidene)pentanedioic acid has a molecular weight of 173.12 g/mol, XLogP of -1.37, 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 is sourced from PubChem (CID 160847683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).