2-(prop-2-enoyloxyamino)pentanedioic acid

C8H11NO6 — CID 59992734

IUPAC2-(prop-2-enoyloxyamino)pentanedioic acid
SMILESC=CC(=O)ONC(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO6/c1-2-7(12)15-9-5(8(13)14)3-4-6(10)11/h2,5,9H,1,3-4H2,(H,10,11)(H,13,14)
InChIKeyYPHLPPQLQFGPPH-UHFFFAOYSA-N
MW217.18 g/mol
LogP-0.46
Rot. Bonds7

About 2-(prop-2-enoyloxyamino)pentanedioic acid

2-(prop-2-enoyloxyamino)pentanedioic acid (PubChem CID 59992734) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-(prop-2-enoyloxyamino)pentanedioic acid.

Molecular Properties

Compound Name2-(prop-2-enoyloxyamino)pentanedioic acid
PubChem CID59992734
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name2-(prop-2-enoyloxyamino)pentanedioic acid
SMILESC=CC(=O)ONC(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO6/c1-2-7(12)15-9-5(8(13)14)3-4-6(10)11/h2,5,9H,1,3-4H2,(H,10,11)(H,13,14)
InChIKeyYPHLPPQLQFGPPH-UHFFFAOYSA-N
XLogP-0.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

CID 20080191
CID 20080191
CID 59992731
CID 59992731
CID 67575397
CID 67575397
CID 87236666
CID 87236666
CID 87236668
CID 87236668
CID 87554473
CID 87554473
CID 87566422
CID 87566422
CID 87566423
CID 87566423
CID 88421073
CID 88421073
CID 89927880
CID 89927880
CID 139915981
CID 139915981
CID 141538467
CID 141538467

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoyloxyamino)pentanedioic acid?
The IUPAC name of 2-(prop-2-enoyloxyamino)pentanedioic acid (CID 59992734) is 2-(prop-2-enoyloxyamino)pentanedioic acid.
What is the SMILES notation for 2-(prop-2-enoyloxyamino)pentanedioic acid?
The canonical SMILES for 2-(prop-2-enoyloxyamino)pentanedioic acid is C=CC(=O)ONC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(prop-2-enoyloxyamino)pentanedioic acid?
The InChIKey is YPHLPPQLQFGPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6/c1-2-7(12)15-9-5(8(13)14)3-4-6(10)11/h2,5,9H,1,3-4H2,(H,10,11)(H,13,14).
What are the key properties of 2-(prop-2-enoyloxyamino)pentanedioic acid?
2-(prop-2-enoyloxyamino)pentanedioic acid has a molecular weight of 217.18 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoyloxyamino)pentanedioic acid is sourced from PubChem (CID 59992734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).