[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C19H28BClN2O4 — CID 160849949

IUPAC[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(N2CC[C@H]2C(=O)CCC(=O)N[C@H](CC(C)C)B(O)O)c(Cl)c1
InChIInChI=1S/C19H28BClN2O4/c1-12(2)10-18(20(26)27)22-19(25)7-6-17(24)16-8-9-23(16)15-5-4-13(3)11-14(15)21/h4-5,11-12,16,18,26-27H,6-10H2,1-3H3,(H,22,25)/t16-,18+/m0/s1
InChIKeyQRHVQNLURKLLBY-FUHWJXTLSA-N
MW394.71 g/mol
LogP2.12
Rot. Bonds9

About [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 160849949) has the molecular formula C19H28BClN2O4 and a molecular weight of 394.71 g/mol. Its IUPAC name is [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID160849949
Molecular FormulaC19H28BClN2O4
Molecular Weight394.71 g/mol
Exact Mass394.18
IUPAC Name[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(N2CC[C@H]2C(=O)CCC(=O)N[C@H](CC(C)C)B(O)O)c(Cl)c1
InChIInChI=1S/C19H28BClN2O4/c1-12(2)10-18(20(26)27)22-19(25)7-6-17(24)16-8-9-23(16)15-5-4-13(3)11-14(15)21/h4-5,11-12,16,18,26-27H,6-10H2,1-3H3,(H,22,25)/t16-,18+/m0/s1
InChIKeyQRHVQNLURKLLBY-FUHWJXTLSA-N
XLogP2.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160802670
[(1S)-3-methyl-1-[[4-oxo-4-[(2S)-1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
CID 159178104
[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161388695
[(1R)-1-[[4-[(2S)-1-cyclopropylazetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 158601120
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789804
[1-[[4-[1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]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;[1-[[2-(difluoromethoxymethyl)-4-[1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-[1-(2,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-[1-(2,5-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455488
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 153016293
[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455494
[1-[[4-(2,5-dichloro-4-deuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552392
[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
CID 149078609
[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 149363920
[1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
CID 159666511

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 160849949) is [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is Cc1ccc(N2CC[C@H]2C(=O)CCC(=O)N[C@H](CC(C)C)B(O)O)c(Cl)c1.
What is the InChIKey of [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QRHVQNLURKLLBY-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H28BClN2O4/c1-12(2)10-18(20(26)27)22-19(25)7-6-17(24)16-8-9-23(16)15-5-4-13(3)11-14(15)21/h4-5,11-12,16,18,26-27H,6-10H2,1-3H3,(H,22,25)/t16-,18+/m0/s1.
What are the key properties of [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 394.71 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 160849949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).