butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H34BrNO3 — CID 118563192

IUPACbutyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H34BrNO3/c1-8-9-14-29-24(28)23(30-25(5,6)7)20-17(4)22(27)21(26)16(3)19(20)18-12-10-15(2)11-13-18/h10-13,23H,8-9,14,27H2,1-7H3/t23-/m0/s1
InChIKeyFVBRNLXJQIXLAT-QHCPKHFHSA-N
MW476.46 g/mol
LogP6.82
Rot. Bonds7

About butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563192) has the molecular formula C25H34BrNO3 and a molecular weight of 476.46 g/mol. Its IUPAC name is butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namebutyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563192
Molecular FormulaC25H34BrNO3
Molecular Weight476.46 g/mol
Exact Mass475.17
IUPAC Namebutyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H34BrNO3/c1-8-9-14-29-24(28)23(30-25(5,6)7)20-17(4)22(27)21(26)16(3)19(20)18-12-10-15(2)11-13-18/h10-13,23H,8-9,14,27H2,1-7H3/t23-/m0/s1
InChIKeyFVBRNLXJQIXLAT-QHCPKHFHSA-N
XLogP6.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 86575485
CID 86575485
CID 118583973
CID 118583973
CID 86575468
CID 86575468
CID 164670618
CID 164670618
CID 90377326
CID 90377326
CID 90377327
CID 90377327
CID 90377332
CID 90377332
CID 90377381
CID 90377381
CID 90377395
CID 90377395
CID 90377399
CID 90377399
CID 90380254
CID 90380254
CID 90380266
CID 90380266

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563192) is butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N)c(Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is FVBRNLXJQIXLAT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34BrNO3/c1-8-9-14-29-24(28)23(30-25(5,6)7)20-17(4)22(27)21(26)16(3)19(20)18-12-10-15(2)11-13-18/h10-13,23H,8-9,14,27H2,1-7H3/t23-/m0/s1.
What are the key properties of butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 476.46 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).