[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid

C19H23BN2O6S — CID 140880318

IUPAC[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H23BN2O6S/c1-4-19(24)22(14-5-6-15(27-2)16(10-14)28-3)11-18(23)21-17(20(25)26)9-13-7-8-29-12-13/h4-8,10,12,17,25-26H,1,9,11H2,2-3H3,(H,21,23)/t17-/m0/s1
InChIKeyHVZSULCCCUWMIR-KRWDZBQOSA-N
MW418.28 g/mol
LogP1.02
Rot. Bonds10

About [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid

[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid (PubChem CID 140880318) has the molecular formula C19H23BN2O6S and a molecular weight of 418.28 g/mol. Its IUPAC name is [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
PubChem CID140880318
Molecular FormulaC19H23BN2O6S
Molecular Weight418.28 g/mol
Exact Mass418.14
IUPAC Name[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H23BN2O6S/c1-4-19(24)22(14-5-6-15(27-2)16(10-14)28-3)11-18(23)21-17(20(25)26)9-13-7-8-29-12-13/h4-8,10,12,17,25-26H,1,9,11H2,2-3H3,(H,21,23)/t17-/m0/s1
InChIKeyHVZSULCCCUWMIR-KRWDZBQOSA-N
XLogP1.02
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid (CID 140880318) is [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The InChIKey is HVZSULCCCUWMIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23BN2O6S/c1-4-19(24)22(14-5-6-15(27-2)16(10-14)28-3)11-18(23)21-17(20(25)26)9-13-7-8-29-12-13/h4-8,10,12,17,25-26H,1,9,11H2,2-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
[(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid has a molecular weight of 418.28 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid is sourced from PubChem (CID 140880318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).