naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate

C21H19NO3 — CID 6951050

IUPACnaphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyBBXRRTJNJCPGBU-FQEVSTJZSA-N
MW333.39 g/mol
LogP3.49
Rot. Bonds5

About naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate

naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate (PubChem CID 6951050) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Namenaphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate
PubChem CID6951050
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namenaphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyBBXRRTJNJCPGBU-FQEVSTJZSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.49
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-2-yl (2S)-2-acetamido-3-phenylpropanoate?
The IUPAC name of naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate (CID 6951050) is naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate?
The InChIKey is BBXRRTJNJCPGBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate?
naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate has a molecular weight of 333.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (2S)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 6951050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).