2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride

C23H41ClN2O3 — CID 23519703

IUPAC2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride
SMILESCCCC(CN[C@@H](CC)C(N)=O)CC(=O)OCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C23H40N2O3.ClH/c1-3-5-16(15-25-20(4-2)22(24)27)11-21(26)28-7-6-23-12-17-8-18(13-23)10-19(9-17)14-23;/h16-20,25H,3-15H2,1-2H3,(H2,24,27);1H/t16?,17?,18?,19?,20-,23?;/m0./s1
InChIKeyVSSKAMHOXHZGPO-DBQYUIEASA-N
MW429.05 g/mol
LogP4.22
Rot. Bonds12

About 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride

2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride (PubChem CID 23519703) has the molecular formula C23H41ClN2O3 and a molecular weight of 429.05 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride
PubChem CID23519703
Molecular FormulaC23H41ClN2O3
Molecular Weight429.05 g/mol
Exact Mass428.28
IUPAC Name2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride
SMILESCCCC(CN[C@@H](CC)C(N)=O)CC(=O)OCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C23H40N2O3.ClH/c1-3-5-16(15-25-20(4-2)22(24)27)11-21(26)28-7-6-23-12-17-8-18(13-23)10-19(9-17)14-23;/h16-20,25H,3-15H2,1-2H3,(H2,24,27);1H/t16?,17?,18?,19?,20-,23?;/m0./s1
InChIKeyVSSKAMHOXHZGPO-DBQYUIEASA-N
XLogP4.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.05
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride?
The IUPAC name of 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride (CID 23519703) is 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride.
What is the SMILES notation for 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride?
The canonical SMILES for 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride is CCCC(CN[C@@H](CC)C(N)=O)CC(=O)OCCC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride?
The InChIKey is VSSKAMHOXHZGPO-DBQYUIEASA-N. The full InChI is InChI=1S/C23H40N2O3.ClH/c1-3-5-16(15-25-20(4-2)22(24)27)11-21(26)28-7-6-23-12-17-8-18(13-23)10-19(9-17)14-23;/h16-20,25H,3-15H2,1-2H3,(H2,24,27);1H/t16?,17?,18?,19?,20-,23?;/m0./s1.
What are the key properties of 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride?
2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride has a molecular weight of 429.05 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate;hydrochloride is sourced from PubChem (CID 23519703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).