(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid

C13H13F3N2O5 — CID 177155034

IUPAC(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
SMILESNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O5/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9(12(22)23)3-4-10(19)20/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20)(H,22,23)/t9-/m1/s1
InChIKeyUPCDEHKIWGWZRG-SECBINFHSA-N
MW334.25 g/mol
LogP1.34
Rot. Bonds6

About (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid

(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid (PubChem CID 177155034) has the molecular formula C13H13F3N2O5 and a molecular weight of 334.25 g/mol. Its IUPAC name is (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
PubChem CID177155034
Molecular FormulaC13H13F3N2O5
Molecular Weight334.25 g/mol
Exact Mass334.08
IUPAC Name(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
SMILESNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O5/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9(12(22)23)3-4-10(19)20/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20)(H,22,23)/t9-/m1/s1
InChIKeyUPCDEHKIWGWZRG-SECBINFHSA-N
XLogP1.34
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
(2S)-2-[(4-fluoro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 107013468
5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid
CID 11976846
2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
2-[(5-chloro-2-hydroxybenzoyl)amino]pentanedioic acid
CID 60832659
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]pentanedioic acid
CID 62828511
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3,4-dihydroxybutanoic acid
CID 142778835

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid (CID 177155034) is (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid is Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid?
The InChIKey is UPCDEHKIWGWZRG-SECBINFHSA-N. The full InChI is InChI=1S/C13H13F3N2O5/c14-13(15,16)8-5-6(17)1-2-7(8)11(21)18-9(12(22)23)3-4-10(19)20/h1-2,5,9H,3-4,17H2,(H,18,21)(H,19,20)(H,22,23)/t9-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid?
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid has a molecular weight of 334.25 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 177155034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).