ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C19H19NO4 — CID 23622137

IUPACethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1
InChIKeyXCGDYLANQZQVNE-KRWDZBQOSA-N
MW325.36 g/mol
LogP3.21
Rot. Bonds7

About ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 23622137) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID23622137
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1
InChIKeyXCGDYLANQZQVNE-KRWDZBQOSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Mdl-28170
CID 72430
(3S)-3-Benzyloxycarbonylamino-1-chloro-4-phenyl-2-butanone
CID 99625
Mdl 201053
CID 122019
Benzyloxycarbonyl-L-phenylalanine
CID 70878
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
N-Carbobenzoyl-DL-valine
CID 97743
Tl-3-093
CID 444425
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
Z-L-p-Fluoro-Phe-chloromethylketone
CID 7020265
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178

Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 23622137) is ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is C=COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is XCGDYLANQZQVNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-23-18(21)17(13-15-9-5-3-6-10-15)20-19(22)24-14-16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m0/s1.
What are the key properties of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 325.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 23622137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).