propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate

C20H27NO7S — CID 142723175

IUPACpropan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(NC(=O)c1cc(OC)c(OC(C)=O)c(OC)c1)C(=O)OC(C)C
InChIInChI=1S/C20H27NO7S/c1-7-8-29-11-15(20(24)27-12(2)3)21-19(23)14-9-16(25-5)18(28-13(4)22)17(10-14)26-6/h7,9-10,12,15H,1,8,11H2,2-6H3,(H,21,23)
InChIKeyOEYJVHSDVXXNRL-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.60
Rot. Bonds11

About propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate

propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate (PubChem CID 142723175) has the molecular formula C20H27NO7S and a molecular weight of 425.50 g/mol. Its IUPAC name is propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
PubChem CID142723175
Molecular FormulaC20H27NO7S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Namepropan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(NC(=O)c1cc(OC)c(OC(C)=O)c(OC)c1)C(=O)OC(C)C
InChIInChI=1S/C20H27NO7S/c1-7-8-29-11-15(20(24)27-12(2)3)21-19(23)14-9-16(25-5)18(28-13(4)22)17(10-14)26-6/h7,9-10,12,15H,1,8,11H2,2-6H3,(H,21,23)
InChIKeyOEYJVHSDVXXNRL-UHFFFAOYSA-N
XLogP2.60
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
The IUPAC name of propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate (CID 142723175) is propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate is C=CCSCC(NC(=O)c1cc(OC)c(OC(C)=O)c(OC)c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
The InChIKey is OEYJVHSDVXXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S/c1-7-8-29-11-15(20(24)27-12(2)3)21-19(23)14-9-16(25-5)18(28-13(4)22)17(10-14)26-6/h7,9-10,12,15H,1,8,11H2,2-6H3,(H,21,23).
What are the key properties of propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate?
propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate has a molecular weight of 425.50 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 142723175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).