(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid

C12H12FNO6 — CID 107013469

IUPAC(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1c(O)cccc1F)C(=O)O
InChIInChI=1S/C12H12FNO6/c13-6-2-1-3-8(15)10(6)11(18)14-7(12(19)20)4-5-9(16)17/h1-3,7,15H,4-5H2,(H,14,18)(H,16,17)(H,19,20)/t7-/m0/s1
InChIKeyASQXCSFKGMSJIG-ZETCQYMHSA-N
MW285.23 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid

(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid (PubChem CID 107013469) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
PubChem CID107013469
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1c(O)cccc1F)C(=O)O
InChIInChI=1S/C12H12FNO6/c13-6-2-1-3-8(15)10(6)11(18)14-7(12(19)20)4-5-9(16)17/h1-3,7,15H,4-5H2,(H,14,18)(H,16,17)(H,19,20)/t7-/m0/s1
InChIKeyASQXCSFKGMSJIG-ZETCQYMHSA-N
XLogP0.58
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2R)-5-amino-2-[(2-fluoro-6-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 107829710
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
4-[(2-fluoro-6-hydroxybenzoyl)amino]butanoic acid
CID 107013328
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
CID 61189681
5-[(2,6-difluorobenzoyl)amino]hexanoic acid
CID 82854153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid (CID 107013469) is (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1c(O)cccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid?
The InChIKey is ASQXCSFKGMSJIG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FNO6/c13-6-2-1-3-8(15)10(6)11(18)14-7(12(19)20)4-5-9(16)17/h1-3,7,15H,4-5H2,(H,14,18)(H,16,17)(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid?
(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid has a molecular weight of 285.23 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 107013469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).