3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid

C13H15BrN2O5 — CID 66174010

IUPAC3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(21,12(19)20)7-16-10(17)6-15-11(18)8-2-4-9(14)5-3-8/h2-5,21H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXTOLUASYUBTHRH-UHFFFAOYSA-N
MW359.18 g/mol
LogP0.13
Rot. Bonds6

About 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid

3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66174010) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66174010
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-13(21,12(19)20)7-16-10(17)6-15-11(18)8-2-4-9(14)5-3-8/h2-5,21H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyXTOLUASYUBTHRH-UHFFFAOYSA-N
XLogP0.13
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]benzamide
CID 65114999
4-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 47102738
2-hydroxy-2-methyl-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoic acid
CID 66172158
3-[(6-bromonaphthalene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 115353673
4-bromo-N-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethyl]benzamide
CID 17488295
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174171
N-(2-amino-2-methylpropyl)-4-bromobenzamide
CID 81482664
4-bromo-N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzamide
CID 112991558
4-bromo-N-(2-oxopropyl)benzamide
CID 64997331
4-bromo-N-[2-(methoxyamino)-2-oxoethyl]benzamide
CID 60701326

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 66174010) is 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is XTOLUASYUBTHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-13(21,12(19)20)7-16-10(17)6-15-11(18)8-2-4-9(14)5-3-8/h2-5,21H,6-7H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 359.18 g/mol, XLogP of 0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66174010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).