(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid

C10H12BrFN2O3 — CID 142718554

IUPAC(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid
SMILESNN(Cc1ccc(Br)cc1F)C[C@@H](O)C(=O)O
InChIInChI=1S/C10H12BrFN2O3/c11-7-2-1-6(8(12)3-7)4-14(13)5-9(15)10(16)17/h1-3,9,15H,4-5,13H2,(H,16,17)/t9-/m1/s1
InChIKeyVMUBSJSMAUNPKX-SECBINFHSA-N
MW307.12 g/mol
LogP0.71
Rot. Bonds5

About (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid

(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid (PubChem CID 142718554) has the molecular formula C10H12BrFN2O3 and a molecular weight of 307.12 g/mol. Its IUPAC name is (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid
PubChem CID142718554
Molecular FormulaC10H12BrFN2O3
Molecular Weight307.12 g/mol
Exact Mass306.00
IUPAC Name(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid
SMILESNN(Cc1ccc(Br)cc1F)C[C@@H](O)C(=O)O
InChIInChI=1S/C10H12BrFN2O3/c11-7-2-1-6(8(12)3-7)4-14(13)5-9(15)10(16)17/h1-3,9,15H,4-5,13H2,(H,16,17)/t9-/m1/s1
InChIKeyVMUBSJSMAUNPKX-SECBINFHSA-N
XLogP0.71
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid (CID 142718554) is (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid is NN(Cc1ccc(Br)cc1F)C[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid?
The InChIKey is VMUBSJSMAUNPKX-SECBINFHSA-N. The full InChI is InChI=1S/C10H12BrFN2O3/c11-7-2-1-6(8(12)3-7)4-14(13)5-9(15)10(16)17/h1-3,9,15H,4-5,13H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid has a molecular weight of 307.12 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[amino-[(4-bromo-2-fluorophenyl)methyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 142718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).