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

C23H40N2O3 — CID 23519704

IUPAC2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
SMILESCCCC(CN[C@@H](CC)C(N)=O)CC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H40N2O3/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)/t16?,17?,18?,19?,20-,23?/m0/s1
InChIKeyNILNQLNUNOEUEN-BEUFSINWSA-N
MW392.58 g/mol
LogP3.80
Rot. Bonds12

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

2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate (PubChem CID 23519704) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
PubChem CID23519704
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate
SMILESCCCC(CN[C@@H](CC)C(N)=O)CC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H40N2O3/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)/t16?,17?,18?,19?,20-,23?/m0/s1
InChIKeyNILNQLNUNOEUEN-BEUFSINWSA-N
XLogP3.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.80
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?
The IUPAC name of 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate (CID 23519704) is 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate is CCCC(CN[C@@H](CC)C(N)=O)CC(=O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate?
The InChIKey is NILNQLNUNOEUEN-BEUFSINWSA-N. The full InChI is InChI=1S/C23H40N2O3/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)/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?
2-(1-adamantyl)ethyl 3-[[[(2S)-1-amino-1-oxobutan-2-yl]amino]methyl]hexanoate has a molecular weight of 392.58 g/mol, XLogP of 3.80, 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 is sourced from PubChem (CID 23519704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).