[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

C22H26N2O6 — CID 9309288

IUPAC[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)O[C@H](C)C(=O)NC(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C22H26N2O6/c1-15(21(26)24-22(27)23-14-16-8-5-4-6-9-16)30-19(25)13-12-17-10-7-11-18(28-2)20(17)29-3/h4-11,15H,12-14H2,1-3H3,(H2,23,24,26,27)/t15-/m1/s1
InChIKeyIBKCISGQSCZCEL-OAHLLOKOSA-N
MW414.46 g/mol
LogP2.59
Rot. Bonds9

About [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 9309288) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID9309288
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)O[C@H](C)C(=O)NC(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C22H26N2O6/c1-15(21(26)24-22(27)23-14-16-8-5-4-6-9-16)30-19(25)13-12-17-10-7-11-18(28-2)20(17)29-3/h4-11,15H,12-14H2,1-3H3,(H2,23,24,26,27)/t15-/m1/s1
InChIKeyIBKCISGQSCZCEL-OAHLLOKOSA-N
XLogP2.59
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423168
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309290
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 42971001
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 7871072
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309259
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061481
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8860288
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659220

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (CID 9309288) is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)O[C@H](C)C(=O)NC(=O)NCc2ccccc2)c1OC.
What is the InChIKey of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is IBKCISGQSCZCEL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-15(21(26)24-22(27)23-14-16-8-5-4-6-9-16)30-19(25)13-12-17-10-7-11-18(28-2)20(17)29-3/h4-11,15H,12-14H2,1-3H3,(H2,23,24,26,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 414.46 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 9309288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).