(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid

C12H12FNO6 — CID 107013468

IUPAC(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(F)cc1O)C(=O)O
InChIInChI=1S/C12H12FNO6/c13-6-1-2-7(9(15)5-6)11(18)14-8(12(19)20)3-4-10(16)17/h1-2,5,8,15H,3-4H2,(H,14,18)(H,16,17)(H,19,20)/t8-/m0/s1
InChIKeyUUTYYQSNOAAGPB-QMMMGPOBSA-N
MW285.23 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid

(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid (PubChem CID 107013468) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
PubChem CID107013468
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(F)cc1O)C(=O)O
InChIInChI=1S/C12H12FNO6/c13-6-1-2-7(9(15)5-6)11(18)14-8(12(19)20)3-4-10(16)17/h1-2,5,8,15H,3-4H2,(H,14,18)(H,16,17)(H,19,20)/t8-/m0/s1
InChIKeyUUTYYQSNOAAGPB-QMMMGPOBSA-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-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]pentanedioic acid
CID 108789630
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
CID 107013469
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
4-[(4-fluoro-2-hydroxybenzoyl)amino]butanoic acid
CID 107013327
(2R)-2-[(2-chloro-4-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114005057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid (CID 107013468) is (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc(F)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid?
The InChIKey is UUTYYQSNOAAGPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12FNO6/c13-6-1-2-7(9(15)5-6)11(18)14-8(12(19)20)3-4-10(16)17/h1-2,5,8,15H,3-4H2,(H,14,18)(H,16,17)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid?
(2S)-2-[(4-fluoro-2-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-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 107013468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).