3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid

C14H19BrN2O3 — CID 122120144

IUPAC3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)C(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(14(19)20)8-17(3)10(2)13(18)16-12-6-4-5-11(15)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKUQZJNAAFMFRPV-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.43
Rot. Bonds6

About 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid

3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122120144) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122120144
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)C(=O)Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(14(19)20)8-17(3)10(2)13(18)16-12-6-4-5-11(15)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyKUQZJNAAFMFRPV-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 110880847
2-methyl-3-[methyl-[1-(4-methylanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326707
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
(2R)-N-(3-bromophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494784
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
(2S)-N-(3-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 9461290
N-(3-bromophenyl)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 24506793
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
(2S)-2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxyphenyl)propanamide
CID 9039901
2-(aminomethyl)-N-(3-bromophenyl)-3-methylbutanamide
CID 65226098
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid (CID 122120144) is 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(C)C(=O)Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is KUQZJNAAFMFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(14(19)20)8-17(3)10(2)13(18)16-12-6-4-5-11(15)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid?
3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromoanilino)-1-oxopropan-2-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122120144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).