2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid

C13H16Br2N2O3 — CID 61185909

IUPAC2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
SMILESCc1cc(Br)c(NC(=O)N(CC(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C13H16Br2N2O3/c1-7(2)17(6-11(18)19)13(20)16-12-9(14)4-8(3)5-10(12)15/h4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyAZPLRSUSCHAGQS-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.85
Rot. Bonds4

About 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid

2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid (PubChem CID 61185909) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
PubChem CID61185909
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
SMILESCc1cc(Br)c(NC(=O)N(CC(=O)O)C(C)C)c(Br)c1
InChIInChI=1S/C13H16Br2N2O3/c1-7(2)17(6-11(18)19)13(20)16-12-9(14)4-8(3)5-10(12)15/h4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyAZPLRSUSCHAGQS-UHFFFAOYSA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-5-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79049906
2-[(5-methyl-3-pyridinyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107265702
2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107627218
2-[(2-bromo-5-chlorophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 81279694
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61012552
2-[(2-chloro-6-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 66251389
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 112700735
2-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237504
N-(2,6-dibromo-4-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 54917894

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid (CID 61185909) is 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid is Cc1cc(Br)c(NC(=O)N(CC(=O)O)C(C)C)c(Br)c1.
What is the InChIKey of 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is AZPLRSUSCHAGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-7(2)17(6-11(18)19)13(20)16-12-9(14)4-8(3)5-10(12)15/h4-5,7H,6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 408.09 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 61185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).