3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid

C16H22BrNO3 — CID 119228760

IUPAC3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
SMILESCCC(Cc1cccc(Br)c1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-4-13(8-12-6-5-7-14(17)9-12)15(19)18(3)10-11(2)16(20)21/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,20,21)
InChIKeyQYIAWXFUKOKPGZ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.20
Rot. Bonds7

About 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid

3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119228760) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119228760
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid
SMILESCCC(Cc1cccc(Br)c1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-4-13(8-12-6-5-7-14(17)9-12)15(19)18(3)10-11(2)16(20)21/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,20,21)
InChIKeyQYIAWXFUKOKPGZ-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62825779
3-[2-anilinobutanoyl(methyl)amino]-2-methylpropanoic acid
CID 166239589
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
2-amino-3-(3-bromophenyl)-N,N-dimethylpropanamide
CID 116850260
2-[(3-bromophenyl)methyl]-N-[2-(methylamino)propyl]butanamide;hydrochloride
CID 120829194
3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 55007969
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid (CID 119228760) is 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid is CCC(Cc1cccc(Br)c1)C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is QYIAWXFUKOKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-4-13(8-12-6-5-7-14(17)9-12)15(19)18(3)10-11(2)16(20)21/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid?
3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromophenyl)methyl]butanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).