prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C20H21NO4 — CID 11121331

IUPACprop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-2-13-24-19(22)18(14-16-9-5-3-6-10-16)21-20(23)25-15-17-11-7-4-8-12-17/h2-12,18H,1,13-15H2,(H,21,23)/t18-/m0/s1
InChIKeyFBUOKPFRAHXMTB-SFHVURJKSA-N
MW339.39 g/mol
LogP3.25
Rot. Bonds8

About prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11121331) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11121331
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameprop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-2-13-24-19(22)18(14-16-9-5-3-6-10-16)21-20(23)25-15-17-11-7-4-8-12-17/h2-12,18H,1,13-15H2,(H,21,23)/t18-/m0/s1
InChIKeyFBUOKPFRAHXMTB-SFHVURJKSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 11121331) is prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is FBUOKPFRAHXMTB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-13-24-19(22)18(14-16-9-5-3-6-10-16)21-20(23)25-15-17-11-7-4-8-12-17/h2-12,18H,1,13-15H2,(H,21,23)/t18-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 339.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11121331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).