2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid

C14H19BrN2O4 — CID 60710409

IUPAC2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-3-14(2,12(18)19)17-13(20)16-8-9-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyYOBRFKSBWHXRRB-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.38
Rot. Bonds7

About 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid

2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 60710409) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
PubChem CID60710409
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-3-14(2,12(18)19)17-13(20)16-8-9-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyYOBRFKSBWHXRRB-UHFFFAOYSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
CID 79789268
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
1-(4-bromophenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972120
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
2-[3-(4-fluorophenoxy)propylamino]-2-methylbutanoic acid
CID 79801718
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
1-[(4-bromophenyl)methyl]-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882982
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216461
2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid
CID 120688623
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 106405065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid (CID 60710409) is 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NCCOc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is YOBRFKSBWHXRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-3-14(2,12(18)19)17-13(20)16-8-9-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid?
2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 359.22 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 60710409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).