[(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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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).