(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid

C10H12F2N2O3 — CID 97035652

IUPAC(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
SMILESNc1ccc(OC(F)F)c([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C10H12F2N2O3/c11-10(12)17-8-2-1-5(13)3-6(8)7(14)4-9(15)16/h1-3,7,10H,4,13-14H2,(H,15,16)/t7-/m0/s1
InChIKeyAWXOWYBMWRGBJO-ZETCQYMHSA-N
MW246.21 g/mol
LogP1.34
Rot. Bonds5

About (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid

(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 97035652) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
PubChem CID97035652
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid
SMILESNc1ccc(OC(F)F)c([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C10H12F2N2O3/c11-10(12)17-8-2-1-5(13)3-6(8)7(14)4-9(15)16/h1-3,7,10H,4,13-14H2,(H,15,16)/t7-/m0/s1
InChIKeyAWXOWYBMWRGBJO-ZETCQYMHSA-N
XLogP1.34
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]propanoic acid
CID 170872496
(3S)-3-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130664329
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
4-amino-4-[2-(difluoromethoxy)phenyl]butanoic acid
CID 117364212
1-[5-amino-2-(difluoromethoxy)phenyl]-3-chloropropan-1-one
CID 118824570
(3S)-3-amino-3-(2-aminofuran-3-yl)propanoic acid
CID 130725471
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
CID 117483188
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid (CID 97035652) is (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid is Nc1ccc(OC(F)F)c([C@@H](N)CC(=O)O)c1.
What is the InChIKey of (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is AWXOWYBMWRGBJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c11-10(12)17-8-2-1-5(13)3-6(8)7(14)4-9(15)16/h1-3,7,10H,4,13-14H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid?
(3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 246.21 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-amino-2-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 97035652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).