[2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate

C17H26N2O4 — CID 4878506

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2O4/c1-11(20)18-3-2-16(22)23-10-15(21)19-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-14H,2-10H2,1H3,(H,18,20)(H,19,21)
InChIKeyZNXNQSHAPJNKLO-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.14
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate

[2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 4878506) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate
PubChem CID4878506
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2O4/c1-11(20)18-3-2-16(22)23-10-15(21)19-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-14H,2-10H2,1H3,(H,18,20)(H,19,21)
InChIKeyZNXNQSHAPJNKLO-UHFFFAOYSA-N
XLogP1.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate (CID 4878506) is [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is ZNXNQSHAPJNKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(20)18-3-2-16(22)23-10-15(21)19-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-14H,2-10H2,1H3,(H,18,20)(H,19,21).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate?
[2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 322.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 4878506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).