[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

C16H23NO5 — CID 2540833

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OCC
InChIInChI=1S/C16H23NO5/c1-4-6-9-21-13-8-7-12(10-14(13)20-5-2)16(19)22-11(3)15(17)18/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,18)/t11-/m0/s1
InChIKeyHQVNINPLZSKEBU-NSHDSACASA-N
MW309.36 g/mol
LogP2.29
Rot. Bonds9

About [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (PubChem CID 2540833) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
PubChem CID2540833
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OCC
InChIInChI=1S/C16H23NO5/c1-4-6-9-21-13-8-7-12(10-14(13)20-5-2)16(19)22-11(3)15(17)18/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,18)/t11-/m0/s1
InChIKeyHQVNINPLZSKEBU-NSHDSACASA-N
XLogP2.29
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7904130
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738207
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738208

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (CID 2540833) is [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1OCC.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is HQVNINPLZSKEBU-NSHDSACASA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-6-9-21-13-8-7-12(10-14(13)20-5-2)16(19)22-11(3)15(17)18/h7-8,10-11H,4-6,9H2,1-3H3,(H2,17,18)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 309.36 g/mol, XLogP of 2.29, 9 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] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 2540833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).