propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate

C22H29NO6 — CID 139256944

IUPACpropan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOc1ccc([C@H](c2ccc(OC)c(OC)c2OC)[C@H](N)C(=O)OC(C)C)cc1
InChIInChI=1S/C22H29NO6/c1-13(2)29-22(24)19(23)18(14-7-9-15(25-3)10-8-14)16-11-12-17(26-4)21(28-6)20(16)27-5/h7-13,18-19H,23H2,1-6H3/t18-,19+/m1/s1
InChIKeyLMWBOZRZCTUNLL-MOPGFXCFSA-N
MW403.48 g/mol
LogP3.13
Rot. Bonds9

About propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate

propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 139256944) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID139256944
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namepropan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOc1ccc([C@H](c2ccc(OC)c(OC)c2OC)[C@H](N)C(=O)OC(C)C)cc1
InChIInChI=1S/C22H29NO6/c1-13(2)29-22(24)19(23)18(14-7-9-15(25-3)10-8-14)16-11-12-17(26-4)21(28-6)20(16)27-5/h7-13,18-19H,23H2,1-6H3/t18-,19+/m1/s1
InChIKeyLMWBOZRZCTUNLL-MOPGFXCFSA-N
XLogP3.13
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate (CID 139256944) is propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate is COc1ccc([C@H](c2ccc(OC)c(OC)c2OC)[C@H](N)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is LMWBOZRZCTUNLL-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H29NO6/c1-13(2)29-22(24)19(23)18(14-7-9-15(25-3)10-8-14)16-11-12-17(26-4)21(28-6)20(16)27-5/h7-13,18-19H,23H2,1-6H3/t18-,19+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate?
propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate has a molecular weight of 403.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-amino-3-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 139256944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).