2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid

C16H20BrNO3 — CID 79813326

IUPAC2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1(c2ccc(Br)cc2)CC1)C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-3-16(4-2,14(20)21)18-13(19)15(9-10-15)11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPNVLONRSRAZCLL-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.24
Rot. Bonds6

About 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid

2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid (PubChem CID 79813326) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid
PubChem CID79813326
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1(c2ccc(Br)cc2)CC1)C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-3-16(4-2,14(20)21)18-13(19)15(9-10-15)11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPNVLONRSRAZCLL-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid (CID 79813326) is 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)C1(c2ccc(Br)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid?
The InChIKey is PNVLONRSRAZCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-3-16(4-2,14(20)21)18-13(19)15(9-10-15)11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid?
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid has a molecular weight of 354.24 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79813326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).