4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid

C17H23BrClN3O4 — CID 155684227

IUPAC4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](CNc2c(C(=O)O)ccc(Br)c2Cl)C1
InChIInChI=1S/C17H23BrClN3O4/c1-17(2,3)26-16(25)22-7-6-20-10(9-22)8-21-14-11(15(23)24)4-5-12(18)13(14)19/h4-5,10,20-21H,6-9H2,1-3H3,(H,23,24)/t10-/m0/s1
InChIKeyLPVJVIWSVWOCGO-JTQLQIEISA-N
MW448.75 g/mol
LogP3.42
Rot. Bonds4

About 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid

4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid (PubChem CID 155684227) has the molecular formula C17H23BrClN3O4 and a molecular weight of 448.75 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
PubChem CID155684227
Molecular FormulaC17H23BrClN3O4
Molecular Weight448.75 g/mol
Exact Mass447.06
IUPAC Name4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](CNc2c(C(=O)O)ccc(Br)c2Cl)C1
InChIInChI=1S/C17H23BrClN3O4/c1-17(2,3)26-16(25)22-7-6-20-10(9-22)8-21-14-11(15(23)24)4-5-12(18)13(14)19/h4-5,10,20-21H,6-9H2,1-3H3,(H,23,24)/t10-/m0/s1
InChIKeyLPVJVIWSVWOCGO-JTQLQIEISA-N
XLogP3.42
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid?
The IUPAC name of 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid (CID 155684227) is 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid is CC(C)(C)OC(=O)N1CCN[C@@H](CNc2c(C(=O)O)ccc(Br)c2Cl)C1.
What is the InChIKey of 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid?
The InChIKey is LPVJVIWSVWOCGO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H23BrClN3O4/c1-17(2,3)26-16(25)22-7-6-20-10(9-22)8-21-14-11(15(23)24)4-5-12(18)13(14)19/h4-5,10,20-21H,6-9H2,1-3H3,(H,23,24)/t10-/m0/s1.
What are the key properties of 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid?
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid has a molecular weight of 448.75 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 155684227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).