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

C18H26N2O6 — CID 7542290

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1OCC
InChIInChI=1S/C18H26N2O6/c1-5-7-10-25-14-9-8-13(11-15(14)24-6-2)17(22)26-12(3)16(21)20-18(23)19-4/h8-9,11-12H,5-7,10H2,1-4H3,(H2,19,20,21,23)/t12-/m0/s1
InChIKeyCGLUSAGQOBOHDB-LBPRGKRZSA-N
MW366.41 g/mol
LogP2.27
Rot. Bonds9

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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7542290) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
PubChem CID7542290
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1OCC
InChIInChI=1S/C18H26N2O6/c1-5-7-10-25-14-9-8-13(11-15(14)24-6-2)17(22)26-12(3)16(21)20-18(23)19-4/h8-9,11-12H,5-7,10H2,1-4H3,(H2,19,20,21,23)/t12-/m0/s1
InChIKeyCGLUSAGQOBOHDB-LBPRGKRZSA-N
XLogP2.27
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7904130
[(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
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (CID 7542290) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC)cc1OCC.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is CGLUSAGQOBOHDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-5-7-10-25-14-9-8-13(11-15(14)24-6-2)17(22)26-12(3)16(21)20-18(23)19-4/h8-9,11-12H,5-7,10H2,1-4H3,(H2,19,20,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 366.41 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7542290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).