methyl (4S)-4-(2-oxohexadecanoylamino)octanoate

C25H47NO4 — CID 44562672

IUPACmethyl (4S)-4-(2-oxohexadecanoylamino)octanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC
InChIInChI=1S/C25H47NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h22H,4-21H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyRFWRXBDBLIGDAF-QFIPXVFZSA-N
MW425.65 g/mol
LogP6.27
Rot. Bonds21

About methyl (4S)-4-(2-oxohexadecanoylamino)octanoate

methyl (4S)-4-(2-oxohexadecanoylamino)octanoate (PubChem CID 44562672) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is methyl (4S)-4-(2-oxohexadecanoylamino)octanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-oxohexadecanoylamino)octanoate
PubChem CID44562672
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Namemethyl (4S)-4-(2-oxohexadecanoylamino)octanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC
InChIInChI=1S/C25H47NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h22H,4-21H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyRFWRXBDBLIGDAF-QFIPXVFZSA-N
XLogP6.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 56.27
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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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 4-(2-oxohexadecanoylamino)butanoate
CID 11360688
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
dimethyl 4-nonylheptanedioate
CID 168749478
methyl 4,5-dibutylnonanoate
CID 166001971
potassium;hydride;methyl octadecanoate
CID 175153010

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-oxohexadecanoylamino)octanoate?
The IUPAC name of methyl (4S)-4-(2-oxohexadecanoylamino)octanoate (CID 44562672) is methyl (4S)-4-(2-oxohexadecanoylamino)octanoate.
What is the SMILES notation for methyl (4S)-4-(2-oxohexadecanoylamino)octanoate?
The canonical SMILES for methyl (4S)-4-(2-oxohexadecanoylamino)octanoate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCC(=O)OC.
What is the InChIKey of methyl (4S)-4-(2-oxohexadecanoylamino)octanoate?
The InChIKey is RFWRXBDBLIGDAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H47NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h22H,4-21H2,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of methyl (4S)-4-(2-oxohexadecanoylamino)octanoate?
methyl (4S)-4-(2-oxohexadecanoylamino)octanoate has a molecular weight of 425.65 g/mol, XLogP of 6.27, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-oxohexadecanoylamino)octanoate is sourced from PubChem (CID 44562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).