methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C37H43Cl3N4O8 — CID 159935380

IUPACmethyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cc(Cl)cn(C)c2=O)cc1.COC(=O)[C@H](Cc1ccc(-c2cc(Cl)cn(C)c2=O)cc1)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C21H25ClN2O5.C16H17ClN2O3.ClH/c1-21(2,3)29-20(27)23-17(19(26)28-5)10-13-6-8-14(9-7-13)16-11-15(22)12-24(4)18(16)25;1-19-9-12(17)8-13(15(19)20)11-5-3-10(4-6-11)7-14(18)16(21)22-2;/h6-9,11-12,17H,10H2,1-5H3,(H,23,27);3-6,8-9,14H,7,18H2,1-2H3;1H/t17-;14-;/m00./s1
InChIKeyCAUXZTUCCVUKOQ-MCXHNFCDSA-N
MW778.13 g/mol
LogP5.48
Rot. Bonds9

About methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 159935380) has the molecular formula C37H43Cl3N4O8 and a molecular weight of 778.13 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
PubChem CID159935380
Molecular FormulaC37H43Cl3N4O8
Molecular Weight778.13 g/mol
Exact Mass776.21
IUPAC Namemethyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cc(Cl)cn(C)c2=O)cc1.COC(=O)[C@H](Cc1ccc(-c2cc(Cl)cn(C)c2=O)cc1)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C21H25ClN2O5.C16H17ClN2O3.ClH/c1-21(2,3)29-20(27)23-17(19(26)28-5)10-13-6-8-14(9-7-13)16-11-15(22)12-24(4)18(16)25;1-19-9-12(17)8-13(15(19)20)11-5-3-10(4-6-11)7-14(18)16(21)22-2;/h6-9,11-12,17H,10H2,1-5H3,(H,23,27);3-6,8-9,14H,7,18H2,1-2H3;1H/t17-;14-;/m00./s1
InChIKeyCAUXZTUCCVUKOQ-MCXHNFCDSA-N
XLogP5.48
TPSA160.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.13
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride with MolForge

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Related Compounds

methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 157498342
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate
CID 174387356
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 69337009
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
tert-butyl N-[(2S)-1-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-3-oxobutan-2-yl]carbamate
CID 88958349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 159935380) is methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(-c2cc(Cl)cn(C)c2=O)cc1.COC(=O)[C@H](Cc1ccc(-c2cc(Cl)cn(C)c2=O)cc1)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The InChIKey is CAUXZTUCCVUKOQ-MCXHNFCDSA-N. The full InChI is InChI=1S/C21H25ClN2O5.C16H17ClN2O3.ClH/c1-21(2,3)29-20(27)23-17(19(26)28-5)10-13-6-8-14(9-7-13)16-11-15(22)12-24(4)18(16)25;1-19-9-12(17)8-13(15(19)20)11-5-3-10(4-6-11)7-14(18)16(21)22-2;/h6-9,11-12,17H,10H2,1-5H3,(H,23,27);3-6,8-9,14H,7,18H2,1-2H3;1H/t17-;14-;/m00./s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 778.13 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 159935380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).