methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate

C19H21FN2O3 — CID 2023071

IUPACmethyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O3/c1-25-18(23)17(13-15-5-3-2-4-6-15)22-19(24)21-12-11-14-7-9-16(20)10-8-14/h2-10,17H,11-13H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyJWIYFRDGCDXMPC-KRWDZBQOSA-N
MW344.39 g/mol
LogP2.45
Rot. Bonds7

About methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate (PubChem CID 2023071) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate
PubChem CID2023071
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Namemethyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O3/c1-25-18(23)17(13-15-5-3-2-4-6-15)22-19(24)21-12-11-14-7-9-16(20)10-8-14/h2-10,17H,11-13H2,1H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyJWIYFRDGCDXMPC-KRWDZBQOSA-N
XLogP2.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate (CID 2023071) is methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is JWIYFRDGCDXMPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-25-18(23)17(13-15-5-3-2-4-6-15)22-19(24)21-12-11-14-7-9-16(20)10-8-14/h2-10,17H,11-13H2,1H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 344.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 2023071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).