[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate

C14H19NO4 — CID 2585400

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C14H19NO4/c1-3-4-9-18-12-7-5-11(6-8-12)14(17)19-10(2)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16)/t10-/m0/s1
InChIKeyLNJHXIARPLSQLD-JTQLQIEISA-N
MW265.31 g/mol
LogP1.90
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate (PubChem CID 2585400) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
PubChem CID2585400
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C14H19NO4/c1-3-4-9-18-12-7-5-11(6-8-12)14(17)19-10(2)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16)/t10-/m0/s1
InChIKeyLNJHXIARPLSQLD-JTQLQIEISA-N
XLogP1.90
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
butan-2-yl 4-pentoxybenzoate
CID 82186273
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
butan-2-yl 4-hexoxybenzoate
CID 82186259
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
propyl 4-butoxybenzoate
CID 43389566
3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
CID 19810179
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate (CID 2585400) is [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate?
The InChIKey is LNJHXIARPLSQLD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-4-9-18-12-7-5-11(6-8-12)14(17)19-10(2)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate has a molecular weight of 265.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate is sourced from PubChem (CID 2585400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).