2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid

C13H13BrCl2N2O3 — CID 107792005

IUPAC2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H13BrCl2N2O3/c14-8-3-4-9(12(16)11(8)15)17-13(21)18(6-10(19)20)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,21)(H,19,20)
InChIKeySUZNMTKREOHYLL-UHFFFAOYSA-N
MW396.07 g/mol
LogP4.08
Rot. Bonds5

About 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid

2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 107792005) has the molecular formula C13H13BrCl2N2O3 and a molecular weight of 396.07 g/mol. Its IUPAC name is 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID107792005
Molecular FormulaC13H13BrCl2N2O3
Molecular Weight396.07 g/mol
Exact Mass393.95
IUPAC Name2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H13BrCl2N2O3/c14-8-3-4-9(12(16)11(8)15)17-13(21)18(6-10(19)20)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,21)(H,19,20)
InChIKeySUZNMTKREOHYLL-UHFFFAOYSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-5-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 81280370
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid
CID 107791910
2-[(5-chloro-2-methylphenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655639
2-[cyclopropylmethyl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 43655679
2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 43656045
2-[cyclopropylmethyl-[(2,5-difluoro-4-methylphenyl)carbamoyl]amino]acetic acid
CID 103586717
2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43656161
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 83074600
2-[(2-chlorophenyl)methylcarbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655962
2-[2-(4-chlorophenyl)ethylcarbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 61380602
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
CID 43655636
1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114002064

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid (CID 107792005) is 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is SUZNMTKREOHYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N2O3/c14-8-3-4-9(12(16)11(8)15)17-13(21)18(6-10(19)20)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,17,21)(H,19,20).
What are the key properties of 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 396.07 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 107792005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).