2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid

C10H12N2O7 — CID 18954904

IUPAC2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(OC(NC(=O)C=C)C(=O)O)C(=O)O
InChIInChI=1S/C10H12N2O7/c1-3-5(13)11-7(9(15)16)19-8(10(17)18)12-6(14)4-2/h3-4,7-8H,1-2H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChIKeyLWRWRSKACJVDQC-UHFFFAOYSA-N
MW272.21 g/mol
LogP-1.57
Rot. Bonds8

About 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid

2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid (PubChem CID 18954904) has the molecular formula C10H12N2O7 and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid.

Molecular Properties

Compound Name2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid
PubChem CID18954904
Molecular FormulaC10H12N2O7
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(OC(NC(=O)C=C)C(=O)O)C(=O)O
InChIInChI=1S/C10H12N2O7/c1-3-5(13)11-7(9(15)16)19-8(10(17)18)12-6(14)4-2/h3-4,7-8H,1-2H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
InChIKeyLWRWRSKACJVDQC-UHFFFAOYSA-N
XLogP-1.57
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid?
The IUPAC name of 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid (CID 18954904) is 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid.
What is the SMILES notation for 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid?
The canonical SMILES for 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid is C=CC(=O)NC(OC(NC(=O)C=C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid?
The InChIKey is LWRWRSKACJVDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7/c1-3-5(13)11-7(9(15)16)19-8(10(17)18)12-6(14)4-2/h3-4,7-8H,1-2H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18).
What are the key properties of 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid?
2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid has a molecular weight of 272.21 g/mol, XLogP of -1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-(prop-2-enoylamino)methoxy]-2-(prop-2-enoylamino)acetic acid is sourced from PubChem (CID 18954904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).