2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid

C15H21BrN2O3 — CID 107576309

IUPAC2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C15H21BrN2O3/c1-5-11(4)18(8-13(19)20)15(21)17-12-6-9(2)14(16)10(3)7-12/h6-7,11H,5,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZSTSBUIUTFKBDY-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.78
Rot. Bonds5

About 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid

2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid (PubChem CID 107576309) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
PubChem CID107576309
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C15H21BrN2O3/c1-5-11(4)18(8-13(19)20)15(21)17-12-6-9(2)14(16)10(3)7-12/h6-7,11H,5,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZSTSBUIUTFKBDY-UHFFFAOYSA-N
XLogP3.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
2-[butan-2-yl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 61188375
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 107576330
2-[(3-fluoro-5-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79049906
2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
CID 61181583
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl-butan-2-ylamino]acetic acid
CID 61205989
2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
CID 107530003
2-[(5-methyl-3-pyridinyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107265702
2-[butan-2-yl-[(2,4-dichlorophenyl)carbamoyl]amino]acetic acid
CID 61181038
2-[butan-2-yl(tert-butylcarbamoyl)amino]acetic acid
CID 60829080

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid (CID 107576309) is 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Nc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid?
The InChIKey is ZSTSBUIUTFKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-5-11(4)18(8-13(19)20)15(21)17-12-6-9(2)14(16)10(3)7-12/h6-7,11H,5,8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid?
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid has a molecular weight of 357.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 107576309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).