3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid

C16H11Cl2F2NO4 — CID 170872628

IUPAC3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc(Cl)cc(Cl)c1OC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H11Cl2F2NO4/c17-7-4-8(12(21)6-13(22)23)15(9(18)5-7)25-16(24)14-10(19)2-1-3-11(14)20/h1-5,12H,6,21H2,(H,22,23)
InChIKeyZTFGJPQVXCIMNB-UHFFFAOYSA-N
MW390.17 g/mol
LogP3.97
Rot. Bonds5

About 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid

3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid (PubChem CID 170872628) has the molecular formula C16H11Cl2F2NO4 and a molecular weight of 390.17 g/mol. Its IUPAC name is 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid
PubChem CID170872628
Molecular FormulaC16H11Cl2F2NO4
Molecular Weight390.17 g/mol
Exact Mass389.00
IUPAC Name3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc(Cl)cc(Cl)c1OC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H11Cl2F2NO4/c17-7-4-8(12(21)6-13(22)23)15(9(18)5-7)25-16(24)14-10(19)2-1-3-11(14)20/h1-5,12H,6,21H2,(H,22,23)
InChIKeyZTFGJPQVXCIMNB-UHFFFAOYSA-N
XLogP3.97
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]propanoic acid
CID 170872496
[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate
CID 170876053
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
CID 91844833
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid (CID 170872628) is 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid is NC(CC(=O)O)c1cc(Cl)cc(Cl)c1OC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid?
The InChIKey is ZTFGJPQVXCIMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2NO4/c17-7-4-8(12(21)6-13(22)23)15(9(18)5-7)25-16(24)14-10(19)2-1-3-11(14)20/h1-5,12H,6,21H2,(H,22,23).
What are the key properties of 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid?
3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid has a molecular weight of 390.17 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 170872628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).