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

C36H42Cl4N2O6 — CID 159151888

IUPACchloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
SMILESCCl.CCl.COC(=O)[C@@H](O)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.COC(=O)[C@H](O)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/2C17H18ClNO3.2CH3Cl/c2*1-22-17(21)16(20)15(19)9-11-5-7-12(8-6-11)13-3-2-4-14(18)10-13;2*1-2/h2*2-8,10,15-16,20H,9,19H2,1H3;2*1H3/t15-,16+;15-,16-;;/m11../s1
InChIKeyKJKBOJBVCOOONO-RLKKRXPKSA-N
MW740.55 g/mol
LogP6.53
Rot. Bonds10

About 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

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 (PubChem CID 159151888) has the molecular formula C36H42Cl4N2O6 and a molecular weight of 740.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
PubChem CID159151888
Molecular FormulaC36H42Cl4N2O6
Molecular Weight740.55 g/mol
Exact Mass738.18
IUPAC Namechloromethane;methyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate;methyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-hydroxybutanoate
SMILESCCl.CCl.COC(=O)[C@@H](O)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.COC(=O)[C@H](O)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/2C17H18ClNO3.2CH3Cl/c2*1-22-17(21)16(20)15(19)9-11-5-7-12(8-6-11)13-3-2-4-14(18)10-13;2*1-2/h2*2-8,10,15-16,20H,9,19H2,1H3;2*1H3/t15-,16+;15-,16-;;/m11../s1
InChIKeyKJKBOJBVCOOONO-RLKKRXPKSA-N
XLogP6.53
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.55
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
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
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 123806863
methyl 3-amino-2-hydroxy-4-naphthalen-2-ylbutanoate
CID 154647583
4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 157195615
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCl.CCl.COC(=O)[C@@H](O)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.COC(=O)[C@H](O)[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 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?
The InChIKey is KJKBOJBVCOOONO-RLKKRXPKSA-N. The full InChI is InChI=1S/2C17H18ClNO3.2CH3Cl/c2*1-22-17(21)16(20)15(19)9-11-5-7-12(8-6-11)13-3-2-4-14(18)10-13;2*1-2/h2*2-8,10,15-16,20H,9,19H2,1H3;2*1H3/t15-,16+;15-,16-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 740.55 g/mol, XLogP of 6.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159151888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).