2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid

C13H19NO5 — CID 175195212

IUPAC2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
SMILESO=C(COC1C#CCCCCC1)NC(CO)C(=O)O
InChIInChI=1S/C13H19NO5/c15-8-11(13(17)18)14-12(16)9-19-10-6-4-2-1-3-5-7-10/h10-11,15H,1-4,6,8-9H2,(H,14,16)(H,17,18)
InChIKeyLFOJDCHGULMBQP-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.10
Rot. Bonds6

About 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid

2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid (PubChem CID 175195212) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
PubChem CID175195212
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
SMILESO=C(COC1C#CCCCCC1)NC(CO)C(=O)O
InChIInChI=1S/C13H19NO5/c15-8-11(13(17)18)14-12(16)9-19-10-6-4-2-1-3-5-7-10/h10-11,15H,1-4,6,8-9H2,(H,14,16)(H,17,18)
InChIKeyLFOJDCHGULMBQP-UHFFFAOYSA-N
XLogP-0.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid (CID 175195212) is 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid is O=C(COC1C#CCCCCC1)NC(CO)C(=O)O.
What is the InChIKey of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid?
The InChIKey is LFOJDCHGULMBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c15-8-11(13(17)18)14-12(16)9-19-10-6-4-2-1-3-5-7-10/h10-11,15H,1-4,6,8-9H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid?
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175195212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).