(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate

C19H21O6- — CID 6954648

IUPAC(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H22O6/c1-22-15-7-5-12(10-17(15)24-3)9-14(19(20)21)13-6-8-16(23-2)18(11-13)25-4/h5-8,10-11,14H,9H2,1-4H3,(H,20,21)/p-1/t14-/m0/s1
InChIKeyYSMYZCRBWWHNQW-AWEZNQCLSA-M
MW345.37 g/mol
LogP1.80
Rot. Bonds8

About (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate

(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate (PubChem CID 6954648) has the molecular formula C19H21O6- and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate
PubChem CID6954648
Molecular FormulaC19H21O6-
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C19H22O6/c1-22-15-7-5-12(10-17(15)24-3)9-14(19(20)21)13-6-8-16(23-2)18(11-13)25-4/h5-8,10-11,14H,9H2,1-4H3,(H,20,21)/p-1/t14-/m0/s1
InChIKeyYSMYZCRBWWHNQW-AWEZNQCLSA-M
XLogP1.80
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate (CID 6954648) is (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate is COc1ccc(C[C@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate?
The InChIKey is YSMYZCRBWWHNQW-AWEZNQCLSA-M. The full InChI is InChI=1S/C19H22O6/c1-22-15-7-5-12(10-17(15)24-3)9-14(19(20)21)13-6-8-16(23-2)18(11-13)25-4/h5-8,10-11,14H,9H2,1-4H3,(H,20,21)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate?
(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate has a molecular weight of 345.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 6954648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).