methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate

C16H18N2O3S — CID 2010505

IUPACmethyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccs1
InChIInChI=1S/C16H18N2O3S/c1-21-15(19)14(10-12-6-3-2-4-7-12)18-16(20)17-11-13-8-5-9-22-13/h2-9,14H,10-11H2,1H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyFAFCWFDJEWAUCS-AWEZNQCLSA-N
MW318.40 g/mol
LogP2.33
Rot. Bonds6

About methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate

methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate (PubChem CID 2010505) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate
PubChem CID2010505
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccs1
InChIInChI=1S/C16H18N2O3S/c1-21-15(19)14(10-12-6-3-2-4-7-12)18-16(20)17-11-13-8-5-9-22-13/h2-9,14H,10-11H2,1H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyFAFCWFDJEWAUCS-AWEZNQCLSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate (CID 2010505) is methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccs1.
What is the InChIKey of methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate?
The InChIKey is FAFCWFDJEWAUCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-15(19)14(10-12-6-3-2-4-7-12)18-16(20)17-11-13-8-5-9-22-13/h2-9,14H,10-11H2,1H3,(H2,17,18,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate?
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate has a molecular weight of 318.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoate is sourced from PubChem (CID 2010505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).