2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid

C22H29N3O4 — CID 176636980

IUPAC2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
SMILESC=Cc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C\C[C@H](NC)C2=O)cc1
InChIInChI=1S/C22H29N3O4/c1-4-16-9-11-17(12-10-16)14-19(22(29)24(3)15-20(26)27)25-13-7-5-6-8-18(23-2)21(25)28/h4-6,9-12,18-19,23H,1,7-8,13-15H2,2-3H3,(H,26,27)/b6-5-/t18-,19-/m0/s1
InChIKeyBFBRYFGLAFOBSB-DSQZMVHQSA-N
MW399.49 g/mol
LogP1.55
Rot. Bonds8

About 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid

2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid (PubChem CID 176636980) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
PubChem CID176636980
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
SMILESC=Cc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C\C[C@H](NC)C2=O)cc1
InChIInChI=1S/C22H29N3O4/c1-4-16-9-11-17(12-10-16)14-19(22(29)24(3)15-20(26)27)25-13-7-5-6-8-18(23-2)21(25)28/h4-6,9-12,18-19,23H,1,7-8,13-15H2,2-3H3,(H,26,27)/b6-5-/t18-,19-/m0/s1
InChIKeyBFBRYFGLAFOBSB-DSQZMVHQSA-N
XLogP1.55
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid (CID 176636980) is 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid is C=Cc1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C\C[C@H](NC)C2=O)cc1.
What is the InChIKey of 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?
The InChIKey is BFBRYFGLAFOBSB-DSQZMVHQSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-16-9-11-17(12-10-16)14-19(22(29)24(3)15-20(26)27)25-13-7-5-6-8-18(23-2)21(25)28/h4-6,9-12,18-19,23H,1,7-8,13-15H2,2-3H3,(H,26,27)/b6-5-/t18-,19-/m0/s1.
What are the key properties of 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?
2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid has a molecular weight of 399.49 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid is sourced from PubChem (CID 176636980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).