(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H14FNO6 — CID 107820252

IUPAC(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(O)cc1F)C(=O)O
InChIInChI=1S/C13H14FNO6/c1-21-11(17)5-4-10(13(19)20)15-12(18)8-3-2-7(16)6-9(8)14/h2-3,6,10,16H,4-5H2,1H3,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyGFPSZKAAVOLSEY-JTQLQIEISA-N
MW299.25 g/mol
LogP0.67
Rot. Bonds6

About (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820252) has the molecular formula C13H14FNO6 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820252
Molecular FormulaC13H14FNO6
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(O)cc1F)C(=O)O
InChIInChI=1S/C13H14FNO6/c1-21-11(17)5-4-10(13(19)20)15-12(18)8-3-2-7(16)6-9(8)14/h2-3,6,10,16H,4-5H2,1H3,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyGFPSZKAAVOLSEY-JTQLQIEISA-N
XLogP0.67
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162
(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
5-methoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786310
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820252) is (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1ccc(O)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is GFPSZKAAVOLSEY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14FNO6/c1-21-11(17)5-4-10(13(19)20)15-12(18)8-3-2-7(16)6-9(8)14/h2-3,6,10,16H,4-5H2,1H3,(H,15,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).