2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid

C13H15Br2NO3 — CID 107937793

IUPAC2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H15Br2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyRSAFGYUQACXRMB-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.54
Rot. Bonds5

About 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid

2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid (PubChem CID 107937793) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
PubChem CID107937793
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Name2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H15Br2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyRSAFGYUQACXRMB-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
2,4-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107951577
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
2,4-dibromo-N-propan-2-yl-N-propylbenzamide
CID 107951573
2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
CID 107794261
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865
2-[(6-bromo-1H-indole-2-carbonyl)-butan-2-ylamino]acetic acid
CID 119955170
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzamide
CID 103882827
4-bromo-N-butan-2-yl-N-ethyl-2-fluorobenzamide
CID 43274768
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
2,4-dibromo-N,N-bis(2-methylpropyl)benzamide
CID 107951816

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid (CID 107937793) is 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid?
The InChIKey is RSAFGYUQACXRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid?
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid has a molecular weight of 393.08 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid is sourced from PubChem (CID 107937793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).