4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid

C29H54N2O5 — CID 91053921

IUPAC4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCC(=O)N1CCOCC1)C(=O)CCC(=O)O
InChIInChI=1S/C29H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(27(32)18-19-29(34)35)22-20-28(33)31-23-25-36-26-24-31/h2-26H2,1H3,(H,34,35)
InChIKeyTVNBFVVTYKXRAU-UHFFFAOYSA-N
MW510.76 g/mol
LogP6.19
Rot. Bonds23

About 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid

4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid (PubChem CID 91053921) has the molecular formula C29H54N2O5 and a molecular weight of 510.76 g/mol. Its IUPAC name is 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid
PubChem CID91053921
Molecular FormulaC29H54N2O5
Molecular Weight510.76 g/mol
Exact Mass510.40
IUPAC Name4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCC(=O)N1CCOCC1)C(=O)CCC(=O)O
InChIInChI=1S/C29H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(27(32)18-19-29(34)35)22-20-28(33)31-23-25-36-26-24-31/h2-26H2,1H3,(H,34,35)
InChIKeyTVNBFVVTYKXRAU-UHFFFAOYSA-N
XLogP6.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid (CID 91053921) is 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCN(CCC(=O)N1CCOCC1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid?
The InChIKey is TVNBFVVTYKXRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-30(27(32)18-19-29(34)35)22-20-28(33)31-23-25-36-26-24-31/h2-26H2,1H3,(H,34,35).
What are the key properties of 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid?
4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid has a molecular weight of 510.76 g/mol, XLogP of 6.19, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-morpholin-4-yl-3-oxopropyl)-octadecylamino]-4-oxobutanoic acid is sourced from PubChem (CID 91053921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).