methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate

C24H23BrN2O4 — CID 2861889

IUPACmethyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23BrN2O4/c1-30-22(28)15-26-23(18-10-6-3-7-11-18)20-14-19(25)12-13-21(20)27-24(29)31-16-17-8-4-2-5-9-17/h2-14,23,26H,15-16H2,1H3,(H,27,29)
InChIKeyYERKYBKIMUQJGT-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.05
Rot. Bonds8

About methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate (PubChem CID 2861889) has the molecular formula C24H23BrN2O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
PubChem CID2861889
Molecular FormulaC24H23BrN2O4
Molecular Weight483.36 g/mol
Exact Mass482.08
IUPAC Namemethyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23BrN2O4/c1-30-22(28)15-26-23(18-10-6-3-7-11-18)20-14-19(25)12-13-21(20)27-24(29)31-16-17-8-4-2-5-9-17/h2-14,23,26H,15-16H2,1H3,(H,27,29)
InChIKeyYERKYBKIMUQJGT-UHFFFAOYSA-N
XLogP5.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate (CID 2861889) is methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
The InChIKey is YERKYBKIMUQJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O4/c1-30-22(28)15-26-23(18-10-6-3-7-11-18)20-14-19(25)12-13-21(20)27-24(29)31-16-17-8-4-2-5-9-17/h2-14,23,26H,15-16H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate has a molecular weight of 483.36 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2861889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).