(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid

C12H12FNO5 — CID 61151712

IUPAC(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H12FNO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyGFQDLLWTBAMEJV-VIFPVBQESA-N
MW269.23 g/mol
LogP0.87
Rot. Bonds6

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

(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid (PubChem CID 61151712) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
PubChem CID61151712
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H12FNO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
InChIKeyGFQDLLWTBAMEJV-VIFPVBQESA-N
XLogP0.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]pentanedioic acid
CID 40815364
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid (CID 61151712) is (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid?
The InChIKey is GFQDLLWTBAMEJV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12FNO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid?
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid has a molecular weight of 269.23 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 61151712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).