3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid

C10H10ClF2NO3 — CID 117418255

IUPAC3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
SMILESCOc1c(Cl)cc(F)c(F)c1C(N)CC(=O)O
InChIInChI=1S/C10H10ClF2NO3/c1-17-10-4(11)2-5(12)9(13)8(10)6(14)3-7(15)16/h2,6H,3,14H2,1H3,(H,15,16)
InChIKeyRUSQPRRKDNWZJJ-UHFFFAOYSA-N
MW265.64 g/mol
LogP2.10
Rot. Bonds4

About 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid

3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid (PubChem CID 117418255) has the molecular formula C10H10ClF2NO3 and a molecular weight of 265.64 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
PubChem CID117418255
Molecular FormulaC10H10ClF2NO3
Molecular Weight265.64 g/mol
Exact Mass265.03
IUPAC Name3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
SMILESCOc1c(Cl)cc(F)c(F)c1C(N)CC(=O)O
InChIInChI=1S/C10H10ClF2NO3/c1-17-10-4(11)2-5(12)9(13)8(10)6(14)3-7(15)16/h2,6H,3,14H2,1H3,(H,15,16)
InChIKeyRUSQPRRKDNWZJJ-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.64
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
CID 117341512
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid (CID 117418255) is 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid is COc1c(Cl)cc(F)c(F)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid?
The InChIKey is RUSQPRRKDNWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO3/c1-17-10-4(11)2-5(12)9(13)8(10)6(14)3-7(15)16/h2,6H,3,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid?
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid has a molecular weight of 265.64 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117418255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).