methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride

C19H23ClN2O5 — CID 173105061

IUPACmethyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride
SMILESCNC(=O)Oc1ccc(C[C@H](N)C(=O)OC)cc1OCc1ccccc1.Cl
InChIInChI=1S/C19H22N2O5.ClH/c1-21-19(23)26-16-9-8-14(10-15(20)18(22)24-2)11-17(16)25-12-13-6-4-3-5-7-13;/h3-9,11,15H,10,12,20H2,1-2H3,(H,21,23);1H/t15-;/m0./s1
InChIKeyFEVRYGIZBUZMFL-RSAXXLAASA-N
MW394.86 g/mol
LogP2.45
Rot. Bonds7

About methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride

methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride (PubChem CID 173105061) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride
PubChem CID173105061
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Namemethyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride
SMILESCNC(=O)Oc1ccc(C[C@H](N)C(=O)OC)cc1OCc1ccccc1.Cl
InChIInChI=1S/C19H22N2O5.ClH/c1-21-19(23)26-16-9-8-14(10-15(20)18(22)24-2)11-17(16)25-12-13-6-4-3-5-7-13;/h3-9,11,15H,10,12,20H2,1-2H3,(H,21,23);1H/t15-;/m0./s1
InChIKeyFEVRYGIZBUZMFL-RSAXXLAASA-N
XLogP2.45
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
[4-[2-(methoxycarbonylamino)ethyl]-2-phenylmethoxyphenyl] N-methylcarbamate;hydrochloride
CID 173105062
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
CID 102062435
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
2-amino-3-[3,4-bis(phenylmethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893088
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride (CID 173105061) is methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride is CNC(=O)Oc1ccc(C[C@H](N)C(=O)OC)cc1OCc1ccccc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride?
The InChIKey is FEVRYGIZBUZMFL-RSAXXLAASA-N. The full InChI is InChI=1S/C19H22N2O5.ClH/c1-21-19(23)26-16-9-8-14(10-15(20)18(22)24-2)11-17(16)25-12-13-6-4-3-5-7-13;/h3-9,11,15H,10,12,20H2,1-2H3,(H,21,23);1H/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]propanoate;hydrochloride is sourced from PubChem (CID 173105061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).