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

C15H20BrNO3 — CID 60830103

IUPAC2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-3-11(2)17(10-15(19)20)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyKDQOHEKIBFMLNM-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.09
Rot. Bonds7

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

2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid (PubChem CID 60830103) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
PubChem CID60830103
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-3-11(2)17(10-15(19)20)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20)
InChIKeyKDQOHEKIBFMLNM-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-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 119954973
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62825779
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
3-(3-bromophenyl)propanoyl chloride
CID 12607235
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
2-[butan-2-yl-[3-(2,3-difluorophenyl)propanoyl]amino]acetic acid
CID 119955243
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100643653
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid (CID 60830103) is 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
The InChIKey is KDQOHEKIBFMLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-11(2)17(10-15(19)20)14(18)8-7-12-5-4-6-13(16)9-12/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid?
2-[3-(3-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-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 60830103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).