benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate

C17H19NO2 — CID 139716301

IUPACbenzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2/c1-13-7-5-6-10-15(13)11-16(18)17(19)20-12-14-8-3-2-4-9-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1
InChIKeyCBLJSMLWLVJZSX-INIZCTEOSA-N
MW269.34 g/mol
LogP2.61
Rot. Bonds5

About benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate

benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate (PubChem CID 139716301) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
PubChem CID139716301
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Namebenzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2/c1-13-7-5-6-10-15(13)11-16(18)17(19)20-12-14-8-3-2-4-9-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1
InChIKeyCBLJSMLWLVJZSX-INIZCTEOSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-amino-3-(2-bromophenyl)propanoate
CID 23133270
(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 22793921
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 57253473
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl 2-[[(2S)-2-[[(2S)-2-amino-3-(2-methylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]acetate
CID 175714590
benzyl 2,3-diaminopropanoate
CID 19891176
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl 2-amino-4-iodobutanoate
CID 141050594

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate (CID 139716301) is benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate is Cc1ccccc1C[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The InChIKey is CBLJSMLWLVJZSX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-7-5-6-10-15(13)11-16(18)17(19)20-12-14-8-3-2-4-9-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate has a molecular weight of 269.34 g/mol, XLogP of 2.61, 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-(2-methylphenyl)propanoate is sourced from PubChem (CID 139716301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).