2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid

C11H12BrClN2O4 — CID 81081569

IUPAC2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClN2O4/c1-19-5-9(10(16)17)15-11(18)14-8-4-6(12)2-3-7(8)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZPFNITWBQQUUIG-UHFFFAOYSA-N
MW351.58 g/mol
LogP2.32
Rot. Bonds5

About 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid

2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81081569) has the molecular formula C11H12BrClN2O4 and a molecular weight of 351.58 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81081569
Molecular FormulaC11H12BrClN2O4
Molecular Weight351.58 g/mol
Exact Mass349.97
IUPAC Name2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClN2O4/c1-19-5-9(10(16)17)15-11(18)14-8-4-6(12)2-3-7(8)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZPFNITWBQQUUIG-UHFFFAOYSA-N
XLogP2.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81081569) is 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is ZPFNITWBQQUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O4/c1-19-5-9(10(16)17)15-11(18)14-8-4-6(12)2-3-7(8)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 351.58 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81081569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).