4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

C13H17BrN2O4 — CID 66001216

IUPAC4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)NCc1ccccc1Br)CC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-13(20,6-11(17)18)8-16-12(19)15-7-9-4-2-3-5-10(9)14/h2-5,20H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBZCWJPBXNSXVDC-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.47
Rot. Bonds6

About 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001216) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001216
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)NCc1ccccc1Br)CC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-13(20,6-11(17)18)8-16-12(19)15-7-9-4-2-3-5-10(9)14/h2-5,20H,6-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBZCWJPBXNSXVDC-UHFFFAOYSA-N
XLogP1.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164842
5-[(2-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62048219
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266439
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66001216) is 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)NCc1ccccc1Br)CC(=O)O.
What is the InChIKey of 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is BZCWJPBXNSXVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(20,6-11(17)18)8-16-12(19)15-7-9-4-2-3-5-10(9)14/h2-5,20H,6-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).