(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide

C19H28ClN3O5S — CID 71748113

IUPAC(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyCLJFVHRZLPWKHB-HOTGVXAUSA-N
MW445.97 g/mol
LogP0.45
Rot. Bonds5

About (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide

(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide (PubChem CID 71748113) has the molecular formula C19H28ClN3O5S and a molecular weight of 445.97 g/mol. Its IUPAC name is (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide
PubChem CID71748113
Molecular FormulaC19H28ClN3O5S
Molecular Weight445.97 g/mol
Exact Mass445.14
IUPAC Name(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide
SMILESCC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyCLJFVHRZLPWKHB-HOTGVXAUSA-N
XLogP0.45
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
(2S)-N-[1-[2-(aminomethyl)-5-chlorophenyl]ethyl]-1-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 73335998
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
N-[[2-(aminomethyl)-4-chlorophenyl]methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 151232699
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118491008
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide?
The IUPAC name of (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide (CID 71748113) is (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide.
What is the SMILES notation for (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide?
The canonical SMILES for (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide is CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide?
The InChIKey is CLJFVHRZLPWKHB-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1.
What are the key properties of (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide?
(3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-4-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-1,1-dioxo-1,4-thiazinane-3-carboxamide is sourced from PubChem (CID 71748113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).