methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C21H27ClN2O3 — CID 59578488

IUPACmethyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(CN)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3/c1-12-16(11-23)24-13(2)18(17(12)14-7-9-15(22)10-8-14)19(20(25)26-6)27-21(3,4)5/h7-10,19H,11,23H2,1-6H3/t19-/m0/s1
InChIKeyURBYPMDFTPJWOK-IBGZPJMESA-N
MW390.91 g/mol
LogP4.51
Rot. Bonds5

About methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 59578488) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID59578488
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Namemethyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(CN)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3/c1-12-16(11-23)24-13(2)18(17(12)14-7-9-15(22)10-8-14)19(20(25)26-6)27-21(3,4)5/h7-10,19H,11,23H2,1-6H3/t19-/m0/s1
InChIKeyURBYPMDFTPJWOK-IBGZPJMESA-N
XLogP4.51
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59578472
methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
CID 59578506
methyl (2S)-2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 162734848
methyl 2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90374196
methyl 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90374443
methyl (2S)-2-[7-(4-chlorophenyl)-2,5-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-b]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 164883236
methyl (2S)-2-[2-amino-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86699793
methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1-oxaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 142729279
2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 75282500
1-[4-(4-chlorophenyl)-1,2,3,6-tetramethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 90380129
(2S)-2-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane
CID 160969530
2-[4-(4-chlorophenyl)-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126601946

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 59578488) is methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(CN)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is URBYPMDFTPJWOK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-12-16(11-23)24-13(2)18(17(12)14-7-9-15(22)10-8-14)19(20(25)26-6)27-21(3,4)5/h7-10,19H,11,23H2,1-6H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 390.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[6-(aminomethyl)-4-(4-chlorophenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 59578488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).