2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid

C12H14BrN3O4 — CID 107439128

IUPAC2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid
SMILESCc1ccc(Br)c(NC(=O)N(CC(N)=O)CC(=O)O)c1
InChIInChI=1S/C12H14BrN3O4/c1-7-2-3-8(13)9(4-7)15-12(20)16(5-10(14)17)6-11(18)19/h2-4H,5-6H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyZKNGJOAITZSPLO-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.16
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid (PubChem CID 107439128) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid
PubChem CID107439128
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid
SMILESCc1ccc(Br)c(NC(=O)N(CC(N)=O)CC(=O)O)c1
InChIInChI=1S/C12H14BrN3O4/c1-7-2-3-8(13)9(4-7)15-12(20)16(5-10(14)17)6-11(18)19/h2-4H,5-6H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyZKNGJOAITZSPLO-UHFFFAOYSA-N
XLogP1.16
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid with MolForge

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Related Compounds

(2-bromo-5-methylphenyl)urea
CID 82707313
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
2-[(2-amino-2-oxoethyl)-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 107437614
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
2-[(2-amino-2-oxoethyl)-[(2-methyl-3-pyridinyl)carbamoyl]amino]acetic acid
CID 107438962
2-[(2-amino-2-oxoethyl)-[(2-bromo-3-chlorophenyl)carbamoyl]amino]acetic acid
CID 107439466
2-[(2-bromo-5-methylphenyl)carbamoylamino]acetic acid
CID 82767167
2-[(2-amino-2-oxoethyl)-[(2,3,4-trifluorophenyl)carbamoyl]amino]acetic acid
CID 107437408
2-[(2-amino-2-oxoethyl)-[[2-(methoxymethyl)phenyl]carbamoyl]amino]acetic acid
CID 107438314
2-[(2-amino-2-oxoethyl)-[(4-methoxy-3-methylphenyl)carbamoyl]amino]acetic acid
CID 107438322
(2-bromo-5-methylphenyl)thiourea
CID 82757187

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid (CID 107439128) is 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid is Cc1ccc(Br)c(NC(=O)N(CC(N)=O)CC(=O)O)c1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid?
The InChIKey is ZKNGJOAITZSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-7-2-3-8(13)9(4-7)15-12(20)16(5-10(14)17)6-11(18)19/h2-4H,5-6H2,1H3,(H2,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid has a molecular weight of 344.17 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(2-bromo-5-methylphenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107439128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).