2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid

C11H13Br2NO3 — CID 22608415

IUPAC2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H13Br2NO3/c1-2-6(11(16)17)9(14)5-3-7(12)10(15)8(13)4-5/h3-4,6,9,15H,2,14H2,1H3,(H,16,17)
InChIKeyGGCIITSQQKBSDQ-UHFFFAOYSA-N
MW367.04 g/mol
LogP3.03
Rot. Bonds4

About 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid

2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 22608415) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid
PubChem CID22608415
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Name2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H13Br2NO3/c1-2-6(11(16)17)9(14)5-3-7(12)10(15)8(13)4-5/h3-4,6,9,15H,2,14H2,1H3,(H,16,17)
InChIKeyGGCIITSQQKBSDQ-UHFFFAOYSA-N
XLogP3.03
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid (CID 22608415) is 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid is CCC(C(=O)O)C(N)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid?
The InChIKey is GGCIITSQQKBSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c1-2-6(11(16)17)9(14)5-3-7(12)10(15)8(13)4-5/h3-4,6,9,15H,2,14H2,1H3,(H,16,17).
What are the key properties of 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid?
2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 367.04 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3,5-dibromo-4-hydroxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 22608415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).