[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate

C21H23NO6 — CID 40578992

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H23NO6/c1-13-4-5-14(2)18(10-13)25-9-8-20(23)28-15(3)21(24)22-16-6-7-17-19(11-16)27-12-26-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyAQYQTUCGLXSPDS-HNNXBMFYSA-N
MW385.42 g/mol
LogP3.37
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 40578992) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID40578992
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H23NO6/c1-13-4-5-14(2)18(10-13)25-9-8-20(23)28-15(3)21(24)22-16-6-7-17-19(11-16)27-12-26-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyAQYQTUCGLXSPDS-HNNXBMFYSA-N
XLogP3.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789636
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779431
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
[(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-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841816
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918852
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827587
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789645

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate (CID 40578992) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is AQYQTUCGLXSPDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13-4-5-14(2)18(10-13)25-9-8-20(23)28-15(3)21(24)22-16-6-7-17-19(11-16)27-12-26-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 385.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 40578992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).