methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate

C17H19NO3S — CID 94062744

IUPACmethyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CCc1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-21-17(20)12-14(15-8-5-11-22-15)18-16(19)10-9-13-6-3-2-4-7-13/h2-8,11,14H,9-10,12H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyFJQDHZLUFLVPHH-AWEZNQCLSA-N
MW317.41 g/mol
LogP3.10
Rot. Bonds7

About methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate

methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 94062744) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
PubChem CID94062744
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CCc1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-21-17(20)12-14(15-8-5-11-22-15)18-16(19)10-9-13-6-3-2-4-7-13/h2-8,11,14H,9-10,12H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyFJQDHZLUFLVPHH-AWEZNQCLSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-[3-(2,3-dimethoxyphenyl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 47019238
methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 42937953
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 55514197
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate (CID 94062744) is methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)CCc1ccccc1)c1cccs1.
What is the InChIKey of methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is FJQDHZLUFLVPHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-21-17(20)12-14(15-8-5-11-22-15)18-16(19)10-9-13-6-3-2-4-7-13/h2-8,11,14H,9-10,12H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate?
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 317.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 94062744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).