methyl (2S)-2-(N-propanoylanilino)butanoate

C14H19NO3 — CID 95626471

IUPACmethyl (2S)-2-(N-propanoylanilino)butanoate
SMILESCCC(=O)N(c1ccccc1)[C@@H](CC)C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-12(14(17)18-3)15(13(16)5-2)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyATLNOUOFXWFLDP-LBPRGKRZSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds5

About methyl (2S)-2-(N-propanoylanilino)butanoate

methyl (2S)-2-(N-propanoylanilino)butanoate (PubChem CID 95626471) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S)-2-(N-propanoylanilino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-propanoylanilino)butanoate
PubChem CID95626471
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2S)-2-(N-propanoylanilino)butanoate
SMILESCCC(=O)N(c1ccccc1)[C@@H](CC)C(=O)OC
InChIInChI=1S/C14H19NO3/c1-4-12(14(17)18-3)15(13(16)5-2)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyATLNOUOFXWFLDP-LBPRGKRZSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-propanoylanilino)butanoate?
The IUPAC name of methyl (2S)-2-(N-propanoylanilino)butanoate (CID 95626471) is methyl (2S)-2-(N-propanoylanilino)butanoate.
What is the SMILES notation for methyl (2S)-2-(N-propanoylanilino)butanoate?
The canonical SMILES for methyl (2S)-2-(N-propanoylanilino)butanoate is CCC(=O)N(c1ccccc1)[C@@H](CC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(N-propanoylanilino)butanoate?
The InChIKey is ATLNOUOFXWFLDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-12(14(17)18-3)15(13(16)5-2)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(N-propanoylanilino)butanoate?
methyl (2S)-2-(N-propanoylanilino)butanoate has a molecular weight of 249.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-propanoylanilino)butanoate is sourced from PubChem (CID 95626471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).