6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid

C20H28N2O9 — CID 159097501

IUPAC6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCC(=O)O.O=C(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H15NO5.C10H13NO4/c12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16);5-6H,1-4,7H2,(H,14,15)/b6-5-;
InChIKeyKCVVGPZDBGAZTL-YSMBQZINSA-N
MW440.45 g/mol
LogP0.94
Rot. Bonds14

About 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid

6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 159097501) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
PubChem CID159097501
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESO=C(O)/C=C\C(=O)NCCCCCC(=O)O.O=C(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H15NO5.C10H13NO4/c12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16);5-6H,1-4,7H2,(H,14,15)/b6-5-;
InChIKeyKCVVGPZDBGAZTL-YSMBQZINSA-N
XLogP0.94
TPSA178.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The IUPAC name of 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid (CID 159097501) is 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The canonical SMILES for 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid is O=C(O)/C=C\C(=O)NCCCCCC(=O)O.O=C(O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The InChIKey is KCVVGPZDBGAZTL-YSMBQZINSA-N. The full InChI is InChI=1S/C10H15NO5.C10H13NO4/c12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16);5-6H,1-4,7H2,(H,14,15)/b6-5-;.
What are the key properties of 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 440.45 g/mol, XLogP of 0.94, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 159097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).