2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate

C18H31NO2 — CID 10517844

IUPAC2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@@H](N)C(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(2)5-16(19)17(20)21-4-3-18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,3-11,19H2,1-2H3/t13?,14?,15?,16-,18?/m1/s1
InChIKeyWHDXZOJZIKHXCD-QFQXCOSMSA-N
MW293.45 g/mol
LogP3.51
Rot. Bonds6

About 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate

2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate (PubChem CID 10517844) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
PubChem CID10517844
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@@H](N)C(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-12(2)5-16(19)17(20)21-4-3-18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,3-11,19H2,1-2H3/t13?,14?,15?,16-,18?/m1/s1
InChIKeyWHDXZOJZIKHXCD-QFQXCOSMSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate?
The IUPAC name of 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate (CID 10517844) is 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate?
The canonical SMILES for 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate is CC(C)C[C@@H](N)C(=O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate?
The InChIKey is WHDXZOJZIKHXCD-QFQXCOSMSA-N. The full InChI is InChI=1S/C18H31NO2/c1-12(2)5-16(19)17(20)21-4-3-18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,3-11,19H2,1-2H3/t13?,14?,15?,16-,18?/m1/s1.
What are the key properties of 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate?
2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate has a molecular weight of 293.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl (2R)-2-amino-4-methylpentanoate is sourced from PubChem (CID 10517844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).