1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate

C29H34N2O5 — CID 67644224

IUPAC1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
SMILESCCc1ccc2cc(CC(CC(N)=O)OC(=O)[C@@H](N)CCCC(=O)OCc3ccccc3)ccc2c1
InChIInChI=1S/C29H34N2O5/c1-2-20-11-13-24-16-22(12-14-23(24)15-20)17-25(18-27(31)32)36-29(34)26(30)9-6-10-28(33)35-19-21-7-4-3-5-8-21/h3-5,7-8,11-16,25-26H,2,6,9-10,17-19,30H2,1H3,(H2,31,32)/t25?,26-/m0/s1
InChIKeyGPXIEXXOYVTHJL-AMVUTOCUSA-N
MW490.60 g/mol
LogP3.97
Rot. Bonds13

About 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate

1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate (PubChem CID 67644224) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate.

Molecular Properties

Compound Name1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
PubChem CID67644224
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
SMILESCCc1ccc2cc(CC(CC(N)=O)OC(=O)[C@@H](N)CCCC(=O)OCc3ccccc3)ccc2c1
InChIInChI=1S/C29H34N2O5/c1-2-20-11-13-24-16-22(12-14-23(24)15-20)17-25(18-27(31)32)36-29(34)26(30)9-6-10-28(33)35-19-21-7-4-3-5-8-21/h3-5,7-8,11-16,25-26H,2,6,9-10,17-19,30H2,1H3,(H2,31,32)/t25?,26-/m0/s1
InChIKeyGPXIEXXOYVTHJL-AMVUTOCUSA-N
XLogP3.97
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate with MolForge

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Related Compounds

1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
CID 57257664
(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid
CID 57037562
benzyl 5-hydroxyhexanoate
CID 86132450
(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[benzyl(1H-indole-3-carbonyl)amino]-6-oxohexanoic acid
CID 67621905
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57068156
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
benzyl 4-amino-5-oxooctanoate
CID 123170480
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[(2-aminophenyl)methyl] (2S)-2-propylpropanedioate
CID 57144604

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate?
The IUPAC name of 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate (CID 67644224) is 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate.
What is the SMILES notation for 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate?
The canonical SMILES for 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate is CCc1ccc2cc(CC(CC(N)=O)OC(=O)[C@@H](N)CCCC(=O)OCc3ccccc3)ccc2c1.
What is the InChIKey of 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate?
The InChIKey is GPXIEXXOYVTHJL-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-2-20-11-13-24-16-22(12-14-23(24)15-20)17-25(18-27(31)32)36-29(34)26(30)9-6-10-28(33)35-19-21-7-4-3-5-8-21/h3-5,7-8,11-16,25-26H,2,6,9-10,17-19,30H2,1H3,(H2,31,32)/t25?,26-/m0/s1.
What are the key properties of 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate?
1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate has a molecular weight of 490.60 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate is sourced from PubChem (CID 67644224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).