2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid

C13H15BrF2N2O3 — CID 61196347

IUPAC2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H15BrF2N2O3/c1-3-7(2)18(6-11(19)20)13(21)17-12-9(14)4-8(15)5-10(12)16/h4-5,7H,3,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVJUAMHNFSCNSGM-UHFFFAOYSA-N
MW365.17 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid

2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid (PubChem CID 61196347) has the molecular formula C13H15BrF2N2O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
PubChem CID61196347
Molecular FormulaC13H15BrF2N2O3
Molecular Weight365.17 g/mol
Exact Mass364.02
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H15BrF2N2O3/c1-3-7(2)18(6-11(19)20)13(21)17-12-9(14)4-8(15)5-10(12)16/h4-5,7H,3,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVJUAMHNFSCNSGM-UHFFFAOYSA-N
XLogP3.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4,6-difluorophenyl)carbamoyl-(carboxymethyl)amino]acetic acid
CID 63645609
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 55097025
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 107576309
2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61185909
2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
CID 107530003
4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496506
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
CID 91645749
2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
CID 61181583
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid (CID 61196347) is 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid?
The InChIKey is VJUAMHNFSCNSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O3/c1-3-7(2)18(6-11(19)20)13(21)17-12-9(14)4-8(15)5-10(12)16/h4-5,7H,3,6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid?
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid has a molecular weight of 365.17 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 61196347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).