methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate

C25H47NO4 — CID 44563075

IUPACmethyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)OC)CC(C)C
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25(29)26-22(20-21(2)3)18-19-24(28)30-4/h21-22H,5-20H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyXUBCTTSFZQBXQJ-JOCHJYFZSA-N
MW425.65 g/mol
LogP6.13
Rot. Bonds20

About methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate

methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate (PubChem CID 44563075) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate
PubChem CID44563075
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namemethyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)OC)CC(C)C
InChIInChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25(29)26-22(20-21(2)3)18-19-24(28)30-4/h21-22H,5-20H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyXUBCTTSFZQBXQJ-JOCHJYFZSA-N
XLogP6.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate?
The IUPAC name of methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate (CID 44563075) is methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate.
What is the SMILES notation for methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate?
The canonical SMILES for methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](CCC(=O)OC)CC(C)C.
What is the InChIKey of methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate?
The InChIKey is XUBCTTSFZQBXQJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25(29)26-22(20-21(2)3)18-19-24(28)30-4/h21-22H,5-20H2,1-4H3,(H,26,29)/t22-/m1/s1.
What are the key properties of methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate?
methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate has a molecular weight of 425.65 g/mol, XLogP of 6.13, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-4-(2-oxohexadecanoylamino)heptanoate is sourced from PubChem (CID 44563075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).