naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate

C18H21NO3 — CID 44722558

IUPACnaphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H21NO3/c1-12(2)11-16(19-13(3)20)18(21)22-17-10-6-8-14-7-4-5-9-15(14)17/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyAZASJWZNRPMAPL-INIZCTEOSA-N
MW299.37 g/mol
LogP3.30
Rot. Bonds5

About naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate

naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate (PubChem CID 44722558) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate
PubChem CID44722558
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namenaphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H21NO3/c1-12(2)11-16(19-13(3)20)18(21)22-17-10-6-8-14-7-4-5-9-15(14)17/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyAZASJWZNRPMAPL-INIZCTEOSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate?
The IUPAC name of naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate (CID 44722558) is naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate.
What is the SMILES notation for naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate?
The canonical SMILES for naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate is CC(=O)N[C@@H](CC(C)C)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate?
The InChIKey is AZASJWZNRPMAPL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(2)11-16(19-13(3)20)18(21)22-17-10-6-8-14-7-4-5-9-15(14)17/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate?
naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate has a molecular weight of 299.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2S)-2-acetamido-4-methylpentanoate is sourced from PubChem (CID 44722558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).