(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium

C21H30N2O3 — CID 24753728

IUPAC(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESCC(C)C[C@H](CC(N)=O)CC(=O)[O-].C[C@H]([NH3+])c1cccc2ccccc12
InChIInChI=1S/C12H13N.C9H17NO3/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-6(2)3-7(4-8(10)11)5-9(12)13/h2-9H,13H2,1H3;6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t9-;7-/m01/s1
InChIKeyUXURXDRXBPEVNZ-IRAZKAIOSA-N
MW358.48 g/mol
LogP1.81
Rot. Bonds7

About (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium

(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium (PubChem CID 24753728) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

Compound Name(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium
PubChem CID24753728
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium
SMILESCC(C)C[C@H](CC(N)=O)CC(=O)[O-].C[C@H]([NH3+])c1cccc2ccccc12
InChIInChI=1S/C12H13N.C9H17NO3/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-6(2)3-7(4-8(10)11)5-9(12)13/h2-9H,13H2,1H3;6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t9-;7-/m01/s1
InChIKeyUXURXDRXBPEVNZ-IRAZKAIOSA-N
XLogP1.81
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium?
The IUPAC name of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium (CID 24753728) is (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium.
What is the SMILES notation for (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium?
The canonical SMILES for (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium is CC(C)C[C@H](CC(N)=O)CC(=O)[O-].C[C@H]([NH3+])c1cccc2ccccc12.
What is the InChIKey of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium?
The InChIKey is UXURXDRXBPEVNZ-IRAZKAIOSA-N. The full InChI is InChI=1S/C12H13N.C9H17NO3/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-6(2)3-7(4-8(10)11)5-9(12)13/h2-9H,13H2,1H3;6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t9-;7-/m01/s1.
What are the key properties of (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium?
(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 358.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate;[(1S)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 24753728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).