methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate

C25H25Br2NO3 — CID 154641512

IUPACmethyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1cc(Br)c(OC)c(Br)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H25Br2NO3/c1-30-24-21(26)13-20(14-22(24)27)15-23(25(29)31-2)28(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14,23H,15-17H2,1-2H3/t23-/m0/s1
InChIKeyMPOZESUFJLMLJR-QHCPKHFHSA-N
MW547.29 g/mol
LogP6.01
Rot. Bonds9

About methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate

methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate (PubChem CID 154641512) has the molecular formula C25H25Br2NO3 and a molecular weight of 547.29 g/mol. Its IUPAC name is methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
PubChem CID154641512
Molecular FormulaC25H25Br2NO3
Molecular Weight547.29 g/mol
Exact Mass545.02
IUPAC Namemethyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1cc(Br)c(OC)c(Br)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H25Br2NO3/c1-30-24-21(26)13-20(14-22(24)27)15-23(25(29)31-2)28(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14,23H,15-17H2,1-2H3/t23-/m0/s1
InChIKeyMPOZESUFJLMLJR-QHCPKHFHSA-N
XLogP6.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.29
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate (CID 154641512) is methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1cc(Br)c(OC)c(Br)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate?
The InChIKey is MPOZESUFJLMLJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25Br2NO3/c1-30-24-21(26)13-20(14-22(24)27)15-23(25(29)31-2)28(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14,23H,15-17H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate?
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate has a molecular weight of 547.29 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate is sourced from PubChem (CID 154641512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).