3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H17BrN2O4 — CID 66175941

IUPAC3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(NC(=O)NCC(C)(O)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4/c1-8(9-3-5-10(14)6-4-9)16-12(19)15-7-13(2,20)11(17)18/h3-6,8,20H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCYLMZNNAQAYUKD-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.64
Rot. Bonds5

About 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66175941) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66175941
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(NC(=O)NCC(C)(O)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O4/c1-8(9-3-5-10(14)6-4-9)16-12(19)15-7-13(2,20)11(17)18/h3-6,8,20H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCYLMZNNAQAYUKD-UHFFFAOYSA-N
XLogP1.64
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 81069199
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663
1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(tert-butylamino)propanamide
CID 81359603
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173440
1-[1-(4-bromophenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 42954303

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66175941) is 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(NC(=O)NCC(C)(O)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is CYLMZNNAQAYUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(9-3-5-10(14)6-4-9)16-12(19)15-7-13(2,20)11(17)18/h3-6,8,20H,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66175941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).