[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

C15H21NO5 — CID 2667445

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OCC
InChIInChI=1S/C15H21NO5/c1-4-8-20-12-7-6-11(9-13(12)19-5-2)15(18)21-10(3)14(16)17/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,17)/t10-/m0/s1
InChIKeyRYGGAVSPNHMTFG-JTQLQIEISA-N
MW295.34 g/mol
LogP1.90
Rot. Bonds8

About [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (PubChem CID 2667445) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
PubChem CID2667445
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OCC
InChIInChI=1S/C15H21NO5/c1-4-8-20-12-7-6-11(9-13(12)19-5-2)15(18)21-10(3)14(16)17/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,17)/t10-/m0/s1
InChIKeyRYGGAVSPNHMTFG-JTQLQIEISA-N
XLogP1.90
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42975825
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-ethoxy-4-propoxybenzoate
CID 55326204
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate (CID 2667445) is [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OCC.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
The InChIKey is RYGGAVSPNHMTFG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-8-20-12-7-6-11(9-13(12)19-5-2)15(18)21-10(3)14(16)17/h6-7,9-10H,4-5,8H2,1-3H3,(H2,16,17)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate has a molecular weight of 295.34 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 2667445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).