octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate

C34H55NO2 — CID 15021116

IUPACoctadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)Nc1cccc2ccccc12
InChIInChI=1S/C34H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-37-34(36)33(28-29(2)3)35-32-26-22-24-30-23-19-20-25-31(30)32/h19-20,22-26,29,33,35H,4-18,21,27-28H2,1-3H3/t33-/m0/s1
InChIKeyRQWPUYQJMSPLEE-XIFFEERXSA-N
MW509.82 g/mol
LogP10.47
Rot. Bonds22

About octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate

octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate (PubChem CID 15021116) has the molecular formula C34H55NO2 and a molecular weight of 509.82 g/mol. Its IUPAC name is octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate
PubChem CID15021116
Molecular FormulaC34H55NO2
Molecular Weight509.82 g/mol
Exact Mass509.42
IUPAC Nameoctadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)Nc1cccc2ccccc12
InChIInChI=1S/C34H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-37-34(36)33(28-29(2)3)35-32-26-22-24-30-23-19-20-25-31(30)32/h19-20,22-26,29,33,35H,4-18,21,27-28H2,1-3H3/t33-/m0/s1
InChIKeyRQWPUYQJMSPLEE-XIFFEERXSA-N
XLogP10.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate?
The IUPAC name of octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate (CID 15021116) is octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate.
What is the SMILES notation for octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate?
The canonical SMILES for octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)Nc1cccc2ccccc12.
What is the InChIKey of octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate?
The InChIKey is RQWPUYQJMSPLEE-XIFFEERXSA-N. The full InChI is InChI=1S/C34H55NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-37-34(36)33(28-29(2)3)35-32-26-22-24-30-23-19-20-25-31(30)32/h19-20,22-26,29,33,35H,4-18,21,27-28H2,1-3H3/t33-/m0/s1.
What are the key properties of octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate?
octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate has a molecular weight of 509.82 g/mol, XLogP of 10.47, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-4-methyl-2-(naphthalen-1-ylamino)pentanoate is sourced from PubChem (CID 15021116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).