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

C18H26ClN3O3 — CID 12052450

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide
SMILESCC(C)(C)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C18H26ClN3O3/c1-18(2,3)15(23)17(25)22-7-6-14(22)16(24)21-10-12-8-13(19)5-4-11(12)9-20/h4-5,8,14-15,23H,6-7,9-10,20H2,1-3H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyOYRFSDDCPNYGHJ-GJZGRUSLSA-N
MW367.88 g/mol
LogP1.42
Rot. Bonds5

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

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide (PubChem CID 12052450) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide
PubChem CID12052450
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide
SMILESCC(C)(C)[C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C18H26ClN3O3/c1-18(2,3)15(23)17(25)22-7-6-14(22)16(24)21-10-12-8-13(19)5-4-11(12)9-20/h4-5,8,14-15,23H,6-7,9-10,20H2,1-3H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyOYRFSDDCPNYGHJ-GJZGRUSLSA-N
XLogP1.42
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide with MolForge

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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)-3-Cyclopropyl-2-hydroxy-3-methyl-butyryl)-azetidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 10340574
(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-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]-4-methylpiperazine-2-carboxamide trifluoroacetate salt
CID 71748114
(2S)-N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]piperidine-2-carboxamide trifluoroacetate salt
CID 71748115
(3S)-N-[2-(aminomethyl)-5-chlorobenzyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]morpholine-3-carboxamide trifluoroacetate salt
CID 71748116
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 76310539
CID 76317758
CID 76317758
(2S,4R)-1-((S)-2-Acetamido-3,3-dimethylbutanoyl)-N-((S)-1-(4-chlorophenyl)ethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154979030
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 118482697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide (CID 12052450) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide is CC(C)(C)[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)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide?
The InChIKey is OYRFSDDCPNYGHJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-18(2,3)15(23)17(25)22-7-6-14(22)16(24)21-10-12-8-13(19)5-4-11(12)9-20/h4-5,8,14-15,23H,6-7,9-10,20H2,1-3H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 1.42, 5 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)-2-hydroxy-3,3-dimethylbutanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 12052450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).