methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C22H27BrClNO3 — CID 90380281

IUPACmethyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(-c2ccc(Cl)c(C)c2)c(C)c1Br
InChIInChI=1S/C22H27BrClNO3/c1-11-10-14(8-9-15(11)24)16-12(2)18(23)17(13(3)19(16)25)20(21(26)27-7)28-22(4,5)6/h8-10,20H,25H2,1-7H3/t20-/m0/s1
InChIKeyJPBFYVLOWMLVRZ-FQEVSTJZSA-N
MW468.82 g/mol
LogP6.31
Rot. Bonds4

About methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380281) has the molecular formula C22H27BrClNO3 and a molecular weight of 468.82 g/mol. Its IUPAC name is methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380281
Molecular FormulaC22H27BrClNO3
Molecular Weight468.82 g/mol
Exact Mass467.09
IUPAC Namemethyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(-c2ccc(Cl)c(C)c2)c(C)c1Br
InChIInChI=1S/C22H27BrClNO3/c1-11-10-14(8-9-15(11)24)16-12(2)18(23)17(13(3)19(16)25)20(21(26)27-7)28-22(4,5)6/h8-10,20H,25H2,1-7H3/t20-/m0/s1
InChIKeyJPBFYVLOWMLVRZ-FQEVSTJZSA-N
XLogP6.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380281) is methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(-c2ccc(Cl)c(C)c2)c(C)c1Br.
What is the InChIKey of methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JPBFYVLOWMLVRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27BrClNO3/c1-11-10-14(8-9-15(11)24)16-12(2)18(23)17(13(3)19(16)25)20(21(26)27-7)28-22(4,5)6/h8-10,20H,25H2,1-7H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 468.82 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-amino-2-bromo-4-(4-chloro-3-methylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).