2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid

C13H17BrN2O4 — CID 81084331

IUPAC2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-16(7-9-5-3-4-6-10(9)14)13(19)15-11(8-20-2)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQCGIRBVIKFOJSW-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.69
Rot. Bonds6

About 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid

2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid (PubChem CID 81084331) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
PubChem CID81084331
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-16(7-9-5-3-4-6-10(9)14)13(19)15-11(8-20-2)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQCGIRBVIKFOJSW-UHFFFAOYSA-N
XLogP1.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 61417871
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
3-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoic acid
CID 81086301
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81085766
2-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081493
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638488
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid (CID 81084331) is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid is COCC(NC(=O)N(C)Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid?
The InChIKey is QCGIRBVIKFOJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-16(7-9-5-3-4-6-10(9)14)13(19)15-11(8-20-2)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid?
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81084331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).