[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

C16H22N2O7 — CID 2637860

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H22N2O7/c1-6-17-16(21)18-14(19)9(2)25-15(20)10-7-11(22-3)13(24-5)12(8-10)23-4/h7-9H,6H2,1-5H3,(H2,17,18,19,21)/t9-/m1/s1
InChIKeyDEMSCYXVCYXPFP-SECBINFHSA-N
MW354.36 g/mol
LogP1.10
Rot. Bonds7

About [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 2637860) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID2637860
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H22N2O7/c1-6-17-16(21)18-14(19)9(2)25-15(20)10-7-11(22-3)13(24-5)12(8-10)23-4/h7-9H,6H2,1-5H3,(H2,17,18,19,21)/t9-/m1/s1
InChIKeyDEMSCYXVCYXPFP-SECBINFHSA-N
XLogP1.10
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2639961
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 4667647
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 2637860) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is DEMSCYXVCYXPFP-SECBINFHSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-6-17-16(21)18-14(19)9(2)25-15(20)10-7-11(22-3)13(24-5)12(8-10)23-4/h7-9H,6H2,1-5H3,(H2,17,18,19,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 354.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2637860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).