2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid

C10H12N2O3 — CID 23322538

IUPAC2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1/C=C\C=C/C=C(/N)C1=O
InChIInChI=1S/C10H12N2O3/c1-7(10(14)15)12-6-4-2-3-5-8(11)9(12)13/h2-7H,11H2,1H3,(H,14,15)/b3-2-,6-4-,8-5+
InChIKeyTWBAUIYLDRAAJT-ZVMWILNTSA-N
MW208.22 g/mol
LogP0.21
Rot. Bonds2

About 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid

2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid (PubChem CID 23322538) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid
PubChem CID23322538
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1/C=C\C=C/C=C(/N)C1=O
InChIInChI=1S/C10H12N2O3/c1-7(10(14)15)12-6-4-2-3-5-8(11)9(12)13/h2-7H,11H2,1H3,(H,14,15)/b3-2-,6-4-,8-5+
InChIKeyTWBAUIYLDRAAJT-ZVMWILNTSA-N
XLogP0.21
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid?
The IUPAC name of 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid (CID 23322538) is 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid?
The canonical SMILES for 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid is CC(C(=O)O)N1/C=C\C=C/C=C(/N)C1=O.
What is the InChIKey of 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid?
The InChIKey is TWBAUIYLDRAAJT-ZVMWILNTSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7(10(14)15)12-6-4-2-3-5-8(11)9(12)13/h2-7H,11H2,1H3,(H,14,15)/b3-2-,6-4-,8-5+.
What are the key properties of 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid?
2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z,7Z)-3-amino-2-oxoazocin-1-yl]propanoic acid is sourced from PubChem (CID 23322538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).