4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid

C12H15BrN2O3 — CID 81072595

IUPAC4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-8(6-11(16)17)7-14-12(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUHNBMYBSLCODAY-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.68
Rot. Bonds5

About 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid

4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81072595) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81072595
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-8(6-11(16)17)7-14-12(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUHNBMYBSLCODAY-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
4-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576529
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 81065816
4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 81069199
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
CID 126520524
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
5-[(4-bromophenyl)carbamoylamino]hexanoic acid
CID 82846118

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid (CID 81072595) is 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)Nc1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is UHNBMYBSLCODAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(6-11(16)17)7-14-12(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81072595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).