benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride

C17H20ClNO2 — CID 139716246

IUPACbenzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
SMILESCc1ccc(C[C@H](N)C(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NO2.ClH/c1-13-7-9-14(10-8-13)11-16(18)17(19)20-12-15-5-3-2-4-6-15;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
InChIKeyYUPZQHCYMIHIKN-NTISSMGPSA-N
MW305.81 g/mol
LogP3.03
Rot. Bonds5

About benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride

benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride (PubChem CID 139716246) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
PubChem CID139716246
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Namebenzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
SMILESCc1ccc(C[C@H](N)C(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NO2.ClH/c1-13-7-9-14(10-8-13)11-16(18)17(19)20-12-15-5-3-2-4-6-15;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
InChIKeyYUPZQHCYMIHIKN-NTISSMGPSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate
CID 140972964
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride (CID 139716246) is benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride is Cc1ccc(C[C@H](N)C(=O)OCc2ccccc2)cc1.Cl.
What is the InChIKey of benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride?
The InChIKey is YUPZQHCYMIHIKN-NTISSMGPSA-N. The full InChI is InChI=1S/C17H19NO2.ClH/c1-13-7-9-14(10-8-13)11-16(18)17(19)20-12-15-5-3-2-4-6-15;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1.
What are the key properties of benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride?
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride has a molecular weight of 305.81 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 139716246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).