chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C41H49Cl3N2O8 — CID 158767024

IUPACchloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCl.COC(=O)C(O)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OC(C)(C)C.COC(=O)C(OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClNO5.C18H20ClNO3.CH3Cl/c1-22(2,3)29-21(27)24-18(19(25)20(26)28-4)12-14-8-10-15(11-9-14)16-6-5-7-17(23)13-16;1-22-17(18(21)23-2)16(20)10-12-6-8-13(9-7-12)14-4-3-5-15(19)11-14;1-2/h5-11,13,18-19,25H,12H2,1-4H3,(H,24,27);3-9,11,16-17H,10,20H2,1-2H3;1H3/t18-,19?;16-,17?;/m11./s1
InChIKeyIPJSAPCBSSDPMK-YIAJBESSSA-N
MW804.21 g/mol
LogP7.90
Rot. Bonds12

About chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 158767024) has the molecular formula C41H49Cl3N2O8 and a molecular weight of 804.21 g/mol. Its IUPAC name is chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namechloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID158767024
Molecular FormulaC41H49Cl3N2O8
Molecular Weight804.21 g/mol
Exact Mass802.26
IUPAC Namechloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCl.COC(=O)C(O)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OC(C)(C)C.COC(=O)C(OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H26ClNO5.C18H20ClNO3.CH3Cl/c1-22(2,3)29-21(27)24-18(19(25)20(26)28-4)12-14-8-10-15(11-9-14)16-6-5-7-17(23)13-16;1-22-17(18(21)23-2)16(20)10-12-6-8-13(9-7-12)14-4-3-5-15(19)11-14;1-2/h5-11,13,18-19,25H,12H2,1-4H3,(H,24,27);3-9,11,16-17H,10,20H2,1-2H3;1H3/t18-,19?;16-,17?;/m11./s1
InChIKeyIPJSAPCBSSDPMK-YIAJBESSSA-N
XLogP7.90
TPSA146.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.21
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
chloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
CID 159151888
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
tert-butyl N-[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-oxo-4-(propylsulfonylamino)butan-2-yl]carbamate
CID 59607568
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 157195615
tert-butyl 2-[[3-[4-(3-chlorophenyl)phenyl]-1-hydroxy-1-phenylmethoxypropan-2-yl]amino]acetate
CID 123330590

Frequently Asked Questions

What is the IUPAC name of chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 158767024) is chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCl.COC(=O)C(O)[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)OC(C)(C)C.COC(=O)C(OC)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IPJSAPCBSSDPMK-YIAJBESSSA-N. The full InChI is InChI=1S/C22H26ClNO5.C18H20ClNO3.CH3Cl/c1-22(2,3)29-21(27)24-18(19(25)20(26)28-4)12-14-8-10-15(11-9-14)16-6-5-7-17(23)13-16;1-22-17(18(21)23-2)16(20)10-12-6-8-13(9-7-12)14-4-3-5-15(19)11-14;1-2/h5-11,13,18-19,25H,12H2,1-4H3,(H,24,27);3-9,11,16-17H,10,20H2,1-2H3;1H3/t18-,19?;16-,17?;/m11./s1.
What are the key properties of chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 804.21 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 158767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).