4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid

C11H11F2NO4 — CID 171238392

IUPAC4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H11F2NO4/c1-18-11(17)8(14)4-5-2-6(12)9(10(15)16)7(13)3-5/h2-3,8H,4,14H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyDTCRUUSJCPBAAR-QMMMGPOBSA-N
MW259.21 g/mol
LogP0.71
Rot. Bonds4

About 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid

4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid (PubChem CID 171238392) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
PubChem CID171238392
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
SMILESCOC(=O)[C@@H](N)Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H11F2NO4/c1-18-11(17)8(14)4-5-2-6(12)9(10(15)16)7(13)3-5/h2-3,8H,4,14H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyDTCRUUSJCPBAAR-QMMMGPOBSA-N
XLogP0.71
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2R)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propanoate
CID 124518463
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
CID 171238482
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
CID 171238427
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid (CID 171238392) is 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid is COC(=O)[C@@H](N)Cc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid?
The InChIKey is DTCRUUSJCPBAAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-18-11(17)8(14)4-5-2-6(12)9(10(15)16)7(13)3-5/h2-3,8H,4,14H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid?
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid has a molecular weight of 259.21 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 171238392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).