(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H13F2NO5 — CID 107820162

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C13H13F2NO5/c1-21-10(17)6-5-9(13(19)20)16-12(18)11-7(14)3-2-4-8(11)15/h2-4,9H,5-6H2,1H3,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeySNHIUDIKONIXOO-VIFPVBQESA-N
MW301.25 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820162) has the molecular formula C13H13F2NO5 and a molecular weight of 301.25 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820162
Molecular FormulaC13H13F2NO5
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1c(F)cccc1F)C(=O)O
InChIInChI=1S/C13H13F2NO5/c1-21-10(17)6-5-9(13(19)20)16-12(18)11-7(14)3-2-4-8(11)15/h2-4,9H,5-6H2,1H3,(H,16,18)(H,19,20)/t9-/m0/s1
InChIKeySNHIUDIKONIXOO-VIFPVBQESA-N
XLogP1.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571
(2R)-5-amino-2-[(2-fluoro-6-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 107829710
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
CID 107013469
2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107949455
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
(2S)-2-[(6-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820235
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820162) is (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1c(F)cccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is SNHIUDIKONIXOO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-21-10(17)6-5-9(13(19)20)16-12(18)11-7(14)3-2-4-8(11)15/h2-4,9H,5-6H2,1H3,(H,16,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 301.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).