methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate

C21H25NO7 — CID 102463393

IUPACmethyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOC(=O)[C@@H]([C@H](O)c1ccc(OC)c(OC)c1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO7/c1-22(21(25)29-13-14-8-6-5-7-9-14)18(20(24)28-4)19(23)15-10-11-16(26-2)17(12-15)27-3/h5-12,18-19,23H,13H2,1-4H3/t18-,19-/m1/s1
InChIKeyWCFZRLFGSWXVMY-RTBURBONSA-N
MW403.43 g/mol
LogP2.55
Rot. Bonds8

About methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate

methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 102463393) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID102463393
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namemethyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCOC(=O)[C@@H]([C@H](O)c1ccc(OC)c(OC)c1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO7/c1-22(21(25)29-13-14-8-6-5-7-9-14)18(20(24)28-4)19(23)15-10-11-16(26-2)17(12-15)27-3/h5-12,18-19,23H,13H2,1-4H3/t18-,19-/m1/s1
InChIKeyWCFZRLFGSWXVMY-RTBURBONSA-N
XLogP2.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 11662872
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
N-[1-(3,4-dimethoxyphenyl)-1-hydroxybutan-2-yl]-2-phenylacetamide
CID 134990650
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate (CID 102463393) is methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is COC(=O)[C@@H]([C@H](O)c1ccc(OC)c(OC)c1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is WCFZRLFGSWXVMY-RTBURBONSA-N. The full InChI is InChI=1S/C21H25NO7/c1-22(21(25)29-13-14-8-6-5-7-9-14)18(20(24)28-4)19(23)15-10-11-16(26-2)17(12-15)27-3/h5-12,18-19,23H,13H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 403.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 102463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).