[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid

C20H29BF3N3O4S — CID 161455493

IUPAC[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)C1CCN1c1nc(C(F)(F)F)cs1)CC1CC1)B(O)O
InChIInChI=1S/C20H29BF3N3O4S/c1-11(2)7-17(21(30)31)26-18(29)13(8-12-3-4-12)9-15(28)14-5-6-27(14)19-25-16(10-32-19)20(22,23)24/h10-14,17,30-31H,3-9H2,1-2H3,(H,26,29)
InChIKeyARYTZSQKINUYOZ-UHFFFAOYSA-N
MW475.34 g/mol
LogP2.66
Rot. Bonds11

About [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid

[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 161455493) has the molecular formula C20H29BF3N3O4S and a molecular weight of 475.34 g/mol. Its IUPAC name is [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID161455493
Molecular FormulaC20H29BF3N3O4S
Molecular Weight475.34 g/mol
Exact Mass475.19
IUPAC Name[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)C(CC(=O)C1CCN1c1nc(C(F)(F)F)cs1)CC1CC1)B(O)O
InChIInChI=1S/C20H29BF3N3O4S/c1-11(2)7-17(21(30)31)26-18(29)13(8-12-3-4-12)9-15(28)14-5-6-27(14)19-25-16(10-32-19)20(22,23)24/h10-14,17,30-31H,3-9H2,1-2H3,(H,26,29)
InChIKeyARYTZSQKINUYOZ-UHFFFAOYSA-N
XLogP2.66
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid (CID 161455493) is [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)C(CC(=O)C1CCN1c1nc(C(F)(F)F)cs1)CC1CC1)B(O)O.
What is the InChIKey of [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ARYTZSQKINUYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF3N3O4S/c1-11(2)7-17(21(30)31)26-18(29)13(8-12-3-4-12)9-15(28)14-5-6-27(14)19-25-16(10-32-19)20(22,23)24/h10-14,17,30-31H,3-9H2,1-2H3,(H,26,29).
What are the key properties of [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 475.34 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 161455493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).