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

C10H11F2NO3 — CID 93478159

IUPAC(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(F)c(C[C@H](N)C(=O)O)c1F
InChIInChI=1S/C10H11F2NO3/c1-16-8-3-2-6(11)5(9(8)12)4-7(13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyRQBYQUZONBGCMW-ZETCQYMHSA-N
MW231.20 g/mol
LogP0.93
Rot. Bonds4

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

(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid (PubChem CID 93478159) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
PubChem CID93478159
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(F)c(C[C@H](N)C(=O)O)c1F
InChIInChI=1S/C10H11F2NO3/c1-16-8-3-2-6(11)5(9(8)12)4-7(13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyRQBYQUZONBGCMW-ZETCQYMHSA-N
XLogP0.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
(2S)-2-amino-3-(3-ethoxy-2,6-difluorophenyl)propanoic acid
CID 95604286
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
2-amino-3-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359427
1-(2,6-difluoro-3-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889477
ethyl 2-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)propanoate
CID 170885238
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664
ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
CID 170885225
2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid (CID 93478159) is (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid is COc1ccc(F)c(C[C@H](N)C(=O)O)c1F.
What is the InChIKey of (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
The InChIKey is RQBYQUZONBGCMW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-16-8-3-2-6(11)5(9(8)12)4-7(13)10(14)15/h2-3,7H,4,13H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid?
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid has a molecular weight of 231.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 93478159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).