2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid

C15H20BrNO3 — CID 119954973

IUPAC2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1ccccc1Br
InChIInChI=1S/C15H20BrNO3/c1-3-11(2)17(10-15(19)20)14(18)9-8-12-6-4-5-7-13(12)16/h4-7,11H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyDAXVJGXWLNTYDQ-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.09
Rot. Bonds7

About 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid

2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid (PubChem CID 119954973) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
PubChem CID119954973
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1ccccc1Br
InChIInChI=1S/C15H20BrNO3/c1-3-11(2)17(10-15(19)20)14(18)9-8-12-6-4-5-7-13(12)16/h4-7,11H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyDAXVJGXWLNTYDQ-UHFFFAOYSA-N
XLogP3.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid
CID 119955243
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 60828717
2-[butan-2-yl-[3-(2-methylphenoxy)propanoyl]amino]acetic acid
CID 60828723
2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
CID 119955163
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid (CID 119954973) is 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCc1ccccc1Br.
What is the InChIKey of 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
The InChIKey is DAXVJGXWLNTYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-11(2)17(10-15(19)20)14(18)9-8-12-6-4-5-7-13(12)16/h4-7,11H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid has a molecular weight of 342.23 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119954973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).