[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate

C21H22N2O7 — CID 7827587

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate
SMILESCOc1ccccc1C(=O)NCCC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O7/c1-13(20(25)23-14-7-8-17-18(11-14)29-12-28-17)30-19(24)9-10-22-21(26)15-5-3-4-6-16(15)27-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1
InChIKeyHMRWUBFTWBXMHU-CYBMUJFWSA-N
MW414.41 g/mol
LogP2.11
Rot. Bonds8

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate (PubChem CID 7827587) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate
PubChem CID7827587
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate
SMILESCOc1ccccc1C(=O)NCCC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O7/c1-13(20(25)23-14-7-8-17-18(11-14)29-12-28-17)30-19(24)9-10-22-21(26)15-5-3-4-6-16(15)27-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1
InChIKeyHMRWUBFTWBXMHU-CYBMUJFWSA-N
XLogP2.11
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827606
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 7795335
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate (CID 7827587) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate is COc1ccccc1C(=O)NCCC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate?
The InChIKey is HMRWUBFTWBXMHU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-13(20(25)23-14-7-8-17-18(11-14)29-12-28-17)30-19(24)9-10-22-21(26)15-5-3-4-6-16(15)27-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate has a molecular weight of 414.41 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 7827587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).