3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid

C14H18BrFN2O3 — CID 107593224

IUPAC3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H18BrFN2O3/c1-8(2)18(5-4-13(19)20)14(21)17-12-7-10(15)11(16)6-9(12)3/h6-8H,4-5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVXKLHKPLBBGXKA-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.61
Rot. Bonds5

About 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 107593224) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID107593224
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H18BrFN2O3/c1-8(2)18(5-4-13(19)20)14(21)17-12-7-10(15)11(16)6-9(12)3/h6-8H,4-5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVXKLHKPLBBGXKA-UHFFFAOYSA-N
XLogP3.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 107591742
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 107593224) is 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid is Cc1cc(F)c(Br)cc1NC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is VXKLHKPLBBGXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-8(2)18(5-4-13(19)20)14(21)17-12-7-10(15)11(16)6-9(12)3/h6-8H,4-5H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 107593224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).