(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid

C12H10F3NO5 — CID 65101239

IUPAC(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1c(F)cc(F)cc1F)C(=O)O
InChIInChI=1S/C12H10F3NO5/c13-5-3-6(14)10(7(15)4-5)11(19)16-8(12(20)21)1-2-9(17)18/h3-4,8H,1-2H2,(H,16,19)(H,17,18)(H,20,21)/t8-/m0/s1
InChIKeyCPQGWCYTKRIMKY-QMMMGPOBSA-N
MW305.21 g/mol
LogP1.15
Rot. Bonds6

About (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid

(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid (PubChem CID 65101239) has the molecular formula C12H10F3NO5 and a molecular weight of 305.21 g/mol. Its IUPAC name is (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
PubChem CID65101239
Molecular FormulaC12H10F3NO5
Molecular Weight305.21 g/mol
Exact Mass305.05
IUPAC Name(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1c(F)cc(F)cc1F)C(=O)O
InChIInChI=1S/C12H10F3NO5/c13-5-3-6(14)10(7(15)4-5)11(19)16-8(12(20)21)1-2-9(17)18/h3-4,8H,1-2H2,(H,16,19)(H,17,18)(H,20,21)/t8-/m0/s1
InChIKeyCPQGWCYTKRIMKY-QMMMGPOBSA-N
XLogP1.15
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101287
(2S)-2-[(2-fluoro-6-hydroxybenzoyl)amino]pentanedioic acid
CID 107013469
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 114212487
(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-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid (CID 65101239) is (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1c(F)cc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid?
The InChIKey is CPQGWCYTKRIMKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10F3NO5/c13-5-3-6(14)10(7(15)4-5)11(19)16-8(12(20)21)1-2-9(17)18/h3-4,8H,1-2H2,(H,16,19)(H,17,18)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid?
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid has a molecular weight of 305.21 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 65101239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).