4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid

C14H19BrN2O3 — CID 81069199

IUPAC4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NC(C)c1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(7-13(18)19)8-16-14(20)17-10(2)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVVARKXQFKNNNNE-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.92
Rot. Bonds6

About 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid

4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 81069199) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID81069199
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)NC(C)c1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9(7-13(18)19)8-16-14(20)17-10(2)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVVARKXQFKNNNNE-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
4-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 82014749
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
1-(4-hydroxy-2-methylbutyl)-3-[1-(4-phenylphenyl)ethyl]urea
CID 111503985
1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 42954303
2-[1-(4-bromophenyl)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066149

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 81069199) is 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)NC(C)c1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is VVARKXQFKNNNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(7-13(18)19)8-16-14(20)17-10(2)11-3-5-12(15)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81069199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).