methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate

C19H19NO5 — CID 40565105

IUPACmethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5/c1-12-3-5-13(6-4-12)19(22)20-15(10-18(21)23-2)14-7-8-16-17(9-14)25-11-24-16/h3-9,15H,10-11H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyKPGHLALSFXFXCX-HNNXBMFYSA-N
MW341.36 g/mol
LogP2.76
Rot. Bonds5

About methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate (PubChem CID 40565105) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
PubChem CID40565105
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO5/c1-12-3-5-13(6-4-12)19(22)20-15(10-18(21)23-2)14-7-8-16-17(9-14)25-11-24-16/h3-9,15H,10-11H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyKPGHLALSFXFXCX-HNNXBMFYSA-N
XLogP2.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
CID 7085105
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
(3R)-3-(1,3-benzodioxol-5-yl)-3-[(4-chlorobenzoyl)amino]propanoate
CID 7057828
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
CID 31118479
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate (CID 40565105) is methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate is COC(=O)C[C@H](NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate?
The InChIKey is KPGHLALSFXFXCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-3-5-13(6-4-12)19(22)20-15(10-18(21)23-2)14-7-8-16-17(9-14)25-11-24-16/h3-9,15H,10-11H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate?
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate has a molecular weight of 341.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 40565105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).