(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide

C20H28ClN3O3 — CID 10340574

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide
SMILESCC(C)(C1CC1)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C20H28ClN3O3/c1-20(2,14-4-5-14)17(25)19(27)24-8-7-16(24)18(26)23-11-13-9-15(21)6-3-12(13)10-22/h3,6,9,14,16-17,25H,4-5,7-8,10-11,22H2,1-2H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyXYVFQNRKUZAICD-IRXDYDNUSA-N
MW393.92 g/mol
LogP1.81
Rot. Bonds7

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide (PubChem CID 10340574) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide
PubChem CID10340574
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide
SMILESCC(C)(C1CC1)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C20H28ClN3O3/c1-20(2,14-4-5-14)17(25)19(27)24-8-7-16(24)18(26)23-11-13-9-15(21)6-3-12(13)10-22/h3,6,9,14,16-17,25H,4-5,7-8,10-11,22H2,1-2H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyXYVFQNRKUZAICD-IRXDYDNUSA-N
XLogP1.81
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-((R)-2-Cyclohexyl-2-hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393000
(S)-1-(2-Hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393175
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 11740591
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-azetidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 12052450
(S)-1-((R)-2-Hydroxy-3-methyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393086
(2S)-N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide trifluoroacetate salt
CID 71748115
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 76310539
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 118482697
(S)-N-{2-(Aminomethyl)-5-chlorobenzyl}-1-{(R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl}pyrrolidine-2-carboxamide
CID 118482814
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1S)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 118494660
(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278
(2S)-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10206626

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide (CID 10340574) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide is CC(C)(C1CC1)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide?
The InChIKey is XYVFQNRKUZAICD-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-20(2,14-4-5-14)17(25)19(27)24-8-7-16(24)18(26)23-11-13-9-15(21)6-3-12(13)10-22/h3,6,9,14,16-17,25H,4-5,7-8,10-11,22H2,1-2H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxy-3-methylbutanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 10340574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).