2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid

C17H24BrN3O4 — CID 53273863

IUPAC2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(NC(C(=O)O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(24)20-7-9-21(10-8-20)19-14(15(22)23)12-5-4-6-13(18)11-12/h4-6,11,14,19H,7-10H2,1-3H3,(H,22,23)
InChIKeyPRMQPAXLTCDDOM-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.63
Rot. Bonds4

About 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid

2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid (PubChem CID 53273863) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
PubChem CID53273863
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Name2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(NC(C(=O)O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(24)20-7-9-21(10-8-20)19-14(15(22)23)12-5-4-6-13(18)11-12/h4-6,11,14,19H,7-10H2,1-3H3,(H,22,23)
InChIKeyPRMQPAXLTCDDOM-UHFFFAOYSA-N
XLogP2.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273943
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
2-(3-bromophenyl)-2-(propanoylamino)acetic acid
CID 82094115
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid (CID 53273863) is 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid is CC(C)(C)OC(=O)N1CCN(NC(C(=O)O)c2cccc(Br)c2)CC1.
What is the InChIKey of 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
The InChIKey is PRMQPAXLTCDDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(24)20-7-9-21(10-8-20)19-14(15(22)23)12-5-4-6-13(18)11-12/h4-6,11,14,19H,7-10H2,1-3H3,(H,22,23).
What are the key properties of 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid has a molecular weight of 414.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid is sourced from PubChem (CID 53273863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).