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

C19H20ClNO4 — CID 166177288

IUPACethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
SMILESC=COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C19H19NO4.ClH/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);1H/t17-;/m0./s1
InChIKeyOJBDAWXKQQLNOG-LMOVPXPDSA-N
MW361.83 g/mol
LogP3.63
Rot. Bonds7

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

ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride (PubChem CID 166177288) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride.

Molecular Properties

Compound Nameethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
PubChem CID166177288
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Nameethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
SMILESC=COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C19H19NO4.ClH/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);1H/t17-;/m0./s1
InChIKeyOJBDAWXKQQLNOG-LMOVPXPDSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.63
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

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293

Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride?
The IUPAC name of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride (CID 166177288) is ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride.
What is the SMILES notation for ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride?
The canonical SMILES for ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride is C=COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride?
The InChIKey is OJBDAWXKQQLNOG-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H19NO4.ClH/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);1H/t17-;/m0./s1.
What are the key properties of ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride?
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 3.63, 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;hydrochloride is sourced from PubChem (CID 166177288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).