methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C20H23NO7 — CID 73319978

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-25-15-10-9-14(11-16(15)26-2)18(22)17(19(23)27-3)21-20(24)28-12-13-7-5-4-6-8-13/h4-11,17-18,22H,12H2,1-3H3,(H,21,24)
InChIKeyLQTREOXMAQORHX-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.21
Rot. Bonds8

About methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 73319978) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID73319978
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-25-15-10-9-14(11-16(15)26-2)18(22)17(19(23)27-3)21-20(24)28-12-13-7-5-4-6-8-13/h4-11,17-18,22H,12H2,1-3H3,(H,21,24)
InChIKeyLQTREOXMAQORHX-UHFFFAOYSA-N
XLogP2.21
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2R,3S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13036356
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 102463393
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
N-[1-(3,4-dimethoxyphenyl)-1-hydroxybutan-2-yl]-2-phenylacetamide
CID 134990650

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 73319978) is methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(NC(=O)OCc1ccccc1)C(O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LQTREOXMAQORHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-25-15-10-9-14(11-16(15)26-2)18(22)17(19(23)27-3)21-20(24)28-12-13-7-5-4-6-8-13/h4-11,17-18,22H,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 389.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 73319978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).