[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid

C21H31BClN3O4 — CID 149363920

IUPAC[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CCN1c1cccc(Cl)c1)B(O)O
InChIInChI=1S/C21H31BClN3O4/c1-13(2)10-19(22(29)30)25-20(27)17(11-14-6-7-14)24-21(28)18-8-9-26(18)16-5-3-4-15(23)12-16/h3-5,12-14,17-19,29-30H,6-11H2,1-2H3,(H,24,28)(H,25,27)/t17-,18-,19+/m0/s1
InChIKeyYILQXSOFIXASPJ-GBESFXJTSA-N
MW435.76 g/mol
LogP1.75
Rot. Bonds10

About [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 149363920) has the molecular formula C21H31BClN3O4 and a molecular weight of 435.76 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID149363920
Molecular FormulaC21H31BClN3O4
Molecular Weight435.76 g/mol
Exact Mass435.21
IUPAC Name[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CCN1c1cccc(Cl)c1)B(O)O
InChIInChI=1S/C21H31BClN3O4/c1-13(2)10-19(22(29)30)25-20(27)17(11-14-6-7-14)24-21(28)18-8-9-26(18)16-5-3-4-15(23)12-16/h3-5,12-14,17-19,29-30H,6-11H2,1-2H3,(H,24,28)(H,25,27)/t17-,18-,19+/m0/s1
InChIKeyYILQXSOFIXASPJ-GBESFXJTSA-N
XLogP1.75
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.76
LogP ≤ 51.75
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

[1-[[3-cyclopropyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 146770304
[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 162109734
[(1S)-2-cyclobutyl-1-[[(2S)-3-cyclopropyl-2-[[(2S)-1-(4-fluorophenyl)azetidine-2-carbonyl]amino]propanoyl]amino]ethyl]boronic acid
CID 152931316
[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455494
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160802670
[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161388695
[(1S)-1-[[4-[(2S)-1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 160849949
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
1-(3-chlorophenyl)-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 55820288
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
[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
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 127029686

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 149363920) is [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CCN1c1cccc(Cl)c1)B(O)O.
What is the InChIKey of [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is YILQXSOFIXASPJ-GBESFXJTSA-N. The full InChI is InChI=1S/C21H31BClN3O4/c1-13(2)10-19(22(29)30)25-20(27)17(11-14-6-7-14)24-21(28)18-8-9-26(18)16-5-3-4-15(23)12-16/h3-5,12-14,17-19,29-30H,6-11H2,1-2H3,(H,24,28)(H,25,27)/t17-,18-,19+/m0/s1.
What are the key properties of [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 435.76 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2S)-2-[[(2S)-1-(3-chlorophenyl)azetidine-2-carbonyl]amino]-3-cyclopropylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 149363920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).