1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate

C29H48N2O5 — CID 54175512

IUPAC1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
SMILESCCCCCCCCCCCCC[C@H](CC(N)=O)OC(=O)[C@H](N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-19-25(22-27(31)32)36-29(34)26(30)20-16-21-28(33)35-23-24-17-13-12-14-18-24/h12-14,17-18,25-26H,2-11,15-16,19-23,30H2,1H3,(H2,31,32)/t25-,26-/m1/s1
InChIKeyOYBAYLDCLXAUCB-CLJLJLNGSA-N
MW504.71 g/mol
LogP5.72
Rot. Bonds22

About 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate

1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate (PubChem CID 54175512) has the molecular formula C29H48N2O5 and a molecular weight of 504.71 g/mol. Its IUPAC name is 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate.

Molecular Properties

Compound Name1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
PubChem CID54175512
Molecular FormulaC29H48N2O5
Molecular Weight504.71 g/mol
Exact Mass504.36
IUPAC Name1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
SMILESCCCCCCCCCCCCC[C@H](CC(N)=O)OC(=O)[C@H](N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-19-25(22-27(31)32)36-29(34)26(30)20-16-21-28(33)35-23-24-17-13-12-14-18-24/h12-14,17-18,25-26H,2-11,15-16,19-23,30H2,1H3,(H2,31,32)/t25-,26-/m1/s1
InChIKeyOYBAYLDCLXAUCB-CLJLJLNGSA-N
XLogP5.72
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate with MolForge

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Related Compounds

benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 12-methoxyoctadecanoate
CID 174381311
1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
CID 67644224
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[acetyl(pyridin-2-yl)amino]hexanedioate
CID 70294991
benzyl heptadecanoate
CID 522569
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-(morpholin-4-ylcarbamoylamino)hexanedioate
CID 57161813
[(3S)-1-amino-15-methyl-1-oxohexadecan-3-yl] (2S)-2-amino-3-phenylpropanoate
CID 70294998
benzyl 4-propan-2-yloctadecanoate
CID 174779566
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1-O-[(3S)-1-amino-6-nonoxy-1-oxohexan-3-yl] 6-O-benzyl (2S)-2-(quinoline-2-carbonylamino)hexanedioate
CID 57168101

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate?
The IUPAC name of 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate (CID 54175512) is 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate.
What is the SMILES notation for 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate?
The canonical SMILES for 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate is CCCCCCCCCCCCC[C@H](CC(N)=O)OC(=O)[C@H](N)CCCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate?
The InChIKey is OYBAYLDCLXAUCB-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-19-25(22-27(31)32)36-29(34)26(30)20-16-21-28(33)35-23-24-17-13-12-14-18-24/h12-14,17-18,25-26H,2-11,15-16,19-23,30H2,1H3,(H2,31,32)/t25-,26-/m1/s1.
What are the key properties of 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate?
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate has a molecular weight of 504.71 g/mol, XLogP of 5.72, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate is sourced from PubChem (CID 54175512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).