methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate

C18H21NO2 — CID 10891354

IUPACmethyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C18H21NO2/c1-19(14-16-11-7-4-8-12-16)17(18(20)21-2)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1
InChIKeyRUIJVHAHZJXWEU-KRWDZBQOSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds6

About methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate

methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate (PubChem CID 10891354) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate
PubChem CID10891354
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C18H21NO2/c1-19(14-16-11-7-4-8-12-16)17(18(20)21-2)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1
InChIKeyRUIJVHAHZJXWEU-KRWDZBQOSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate (CID 10891354) is methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate?
The InChIKey is RUIJVHAHZJXWEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO2/c1-19(14-16-11-7-4-8-12-16)17(18(20)21-2)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(methyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 10891354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).