2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid

C13H18N2O4 — CID 79277908

IUPAC2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CN1CCCCCC1=O
InChIInChI=1S/C13H18N2O4/c1-2-7-14(10-13(18)19)12(17)9-15-8-5-3-4-6-11(15)16/h1H,3-10H2,(H,18,19)
InChIKeyQEWACJRRUJMCAX-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.06
Rot. Bonds5

About 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid

2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 79277908) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid
PubChem CID79277908
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CN1CCCCCC1=O
InChIInChI=1S/C13H18N2O4/c1-2-7-14(10-13(18)19)12(17)9-15-8-5-3-4-6-11(15)16/h1H,3-10H2,(H,18,19)
InChIKeyQEWACJRRUJMCAX-UHFFFAOYSA-N
XLogP-0.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid (CID 79277908) is 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CN1CCCCCC1=O.
What is the InChIKey of 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is QEWACJRRUJMCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-7-14(10-13(18)19)12(17)9-15-8-5-3-4-6-11(15)16/h1H,3-10H2,(H,18,19).
What are the key properties of 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 266.30 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79277908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).