ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate

C31H47NO2 — CID 101252579

IUPACethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)OCC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C31H47NO2/c1-4-6-7-8-9-10-11-12-19-24-30(25-31(33)34-5-2)32(26-28-20-15-13-16-21-28)27(3)29-22-17-14-18-23-29/h13-18,20-23,27,30H,4-12,19,24-26H2,1-3H3/t27-,30-/m1/s1
InChIKeyPCRIUODMHOXFQP-POURPWNDSA-N
MW465.72 g/mol
LogP8.49
Rot. Bonds18

About ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate

ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate (PubChem CID 101252579) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
PubChem CID101252579
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Nameethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)OCC)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C31H47NO2/c1-4-6-7-8-9-10-11-12-19-24-30(25-31(33)34-5-2)32(26-28-20-15-13-16-21-28)27(3)29-22-17-14-18-23-29/h13-18,20-23,27,30H,4-12,19,24-26H2,1-3H3/t27-,30-/m1/s1
InChIKeyPCRIUODMHOXFQP-POURPWNDSA-N
XLogP8.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
CID 102370548
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
CID 68953635
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate
CID 175563039
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate
CID 151016640
3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid
CID 158794759
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
CID 100977450

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate?
The IUPAC name of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate (CID 101252579) is ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate.
What is the SMILES notation for ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate?
The canonical SMILES for ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate is CCCCCCCCCCC[C@H](CC(=O)OCC)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate?
The InChIKey is PCRIUODMHOXFQP-POURPWNDSA-N. The full InChI is InChI=1S/C31H47NO2/c1-4-6-7-8-9-10-11-12-19-24-30(25-31(33)34-5-2)32(26-28-20-15-13-16-21-28)27(3)29-22-17-14-18-23-29/h13-18,20-23,27,30H,4-12,19,24-26H2,1-3H3/t27-,30-/m1/s1.
What are the key properties of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate?
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate has a molecular weight of 465.72 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate is sourced from PubChem (CID 101252579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).