[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid

C22H31BFN3O4 — CID 152931316

IUPAC[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid
SMILESO=C(N[C@H](CC1CCC1)B(O)O)[C@H](CC1CC1)NC(=O)[C@@H]1CCN1c1ccc(F)cc1
InChIInChI=1S/C22H31BFN3O4/c24-16-6-8-17(9-7-16)27-11-10-19(27)22(29)25-18(12-15-4-5-15)21(28)26-20(23(30)31)13-14-2-1-3-14/h6-9,14-15,18-20,30-31H,1-5,10-13H2,(H,25,29)(H,26,28)/t18-,19-,20+/m0/s1
InChIKeyULACLITUTLGBDR-SLFFLAALSA-N
MW431.32 g/mol
LogP1.38
Rot. Bonds10

About [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid

[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid (PubChem CID 152931316) has the molecular formula C22H31BFN3O4 and a molecular weight of 431.32 g/mol. Its IUPAC name is [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid
PubChem CID152931316
Molecular FormulaC22H31BFN3O4
Molecular Weight431.32 g/mol
Exact Mass431.24
IUPAC Name[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid
SMILESO=C(N[C@H](CC1CCC1)B(O)O)[C@H](CC1CC1)NC(=O)[C@@H]1CCN1c1ccc(F)cc1
InChIInChI=1S/C22H31BFN3O4/c24-16-6-8-17(9-7-16)27-11-10-19(27)22(29)25-18(12-15-4-5-15)21(28)26-20(23(30)31)13-14-2-1-3-14/h6-9,14-15,18-20,30-31H,1-5,10-13H2,(H,25,29)(H,26,28)/t18-,19-,20+/m0/s1
InChIKeyULACLITUTLGBDR-SLFFLAALSA-N
XLogP1.38
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 149363920
[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 146770304
N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 24880732
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 161464636
(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid
CID 161125330
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79418626
[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455494
[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 18418754
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
2-[[(2S)-1-(2,5-difluorophenyl)azetidine-2-carbonyl]amino]acetic acid
CID 146492097
(2S,4S)-N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide
CID 177221945
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid (CID 152931316) is [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid is O=C(N[C@H](CC1CCC1)B(O)O)[C@H](CC1CC1)NC(=O)[C@@H]1CCN1c1ccc(F)cc1.
What is the InChIKey of [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid?
The InChIKey is ULACLITUTLGBDR-SLFFLAALSA-N. The full InChI is InChI=1S/C22H31BFN3O4/c24-16-6-8-17(9-7-16)27-11-10-19(27)22(29)25-18(12-15-4-5-15)21(28)26-20(23(30)31)13-14-2-1-3-14/h6-9,14-15,18-20,30-31H,1-5,10-13H2,(H,25,29)(H,26,28)/t18-,19-,20+/m0/s1.
What are the key properties of [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid?
[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid has a molecular weight of 431.32 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 152931316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).