benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C21H19NO4 — CID 2341426

IUPACbenzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccco1
InChIInChI=1S/C21H19NO4/c23-20(19-12-7-13-25-19)22-18(14-16-8-3-1-4-9-16)21(24)26-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1
InChIKeyBQTLBXKXTUGCII-SFHVURJKSA-N
MW349.39 g/mol
LogP3.36
Rot. Bonds7

About benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate

benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 2341426) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID2341426
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namebenzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccco1
InChIInChI=1S/C21H19NO4/c23-20(19-12-7-13-25-19)22-18(14-16-8-3-1-4-9-16)21(24)26-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1
InChIKeyBQTLBXKXTUGCII-SFHVURJKSA-N
XLogP3.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 2341426) is benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is BQTLBXKXTUGCII-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19NO4/c23-20(19-12-7-13-25-19)22-18(14-16-8-3-1-4-9-16)21(24)26-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 349.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 2341426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).