3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H19Br2NO4 — CID 171703053

IUPAC3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccc(Br)c(Br)c1)C(=O)O
InChIInChI=1S/C15H19Br2NO4/c1-14(2,3)22-13(21)18-15(4,12(19)20)8-9-5-6-10(16)11(17)7-9/h5-7H,8H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyRFLVIKBVDICKSQ-UHFFFAOYSA-N
MW437.13 g/mol
LogP4.12
Rot. Bonds4

About 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 171703053) has the molecular formula C15H19Br2NO4 and a molecular weight of 437.13 g/mol. Its IUPAC name is 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID171703053
Molecular FormulaC15H19Br2NO4
Molecular Weight437.13 g/mol
Exact Mass434.97
IUPAC Name3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccc(Br)c(Br)c1)C(=O)O
InChIInChI=1S/C15H19Br2NO4/c1-14(2,3)22-13(21)18-15(4,12(19)20)8-9-5-6-10(16)11(17)7-9/h5-7H,8H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyRFLVIKBVDICKSQ-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.13
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
CID 66962000
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
CID 59211891
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid
CID 24824027
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanoic acid
CID 135261196
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 171703053) is 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(C)(Cc1ccc(Br)c(Br)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RFLVIKBVDICKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO4/c1-14(2,3)22-13(21)18-15(4,12(19)20)8-9-5-6-10(16)11(17)7-9/h5-7H,8H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 437.13 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 171703053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).