(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid

C12H11F3N2O4 — CID 65101287

IUPAC(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1c(F)cc(F)cc1F)C(=O)O
InChIInChI=1S/C12H11F3N2O4/c13-5-3-6(14)10(7(15)4-5)11(19)17-8(12(20)21)1-2-9(16)18/h3-4,8H,1-2H2,(H2,16,18)(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyYXYBYMGHSSPMKI-QMMMGPOBSA-N
MW304.22 g/mol
LogP0.55
Rot. Bonds6

About (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid

(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid (PubChem CID 65101287) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
PubChem CID65101287
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1c(F)cc(F)cc1F)C(=O)O
InChIInChI=1S/C12H11F3N2O4/c13-5-3-6(14)10(7(15)4-5)11(19)17-8(12(20)21)1-2-9(16)18/h3-4,8H,1-2H2,(H2,16,18)(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyYXYBYMGHSSPMKI-QMMMGPOBSA-N
XLogP0.55
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2R)-5-amino-2-[(3-bromo-5-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107829702
(2R)-5-amino-2-[(2-fluoro-6-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 107829710
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 114212487
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
(2R)-5-amino-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107830691
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid (CID 65101287) is (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid is NC(=O)CC[C@H](NC(=O)c1c(F)cc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid?
The InChIKey is YXYBYMGHSSPMKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-5-3-6(14)10(7(15)4-5)11(19)17-8(12(20)21)1-2-9(16)18/h3-4,8H,1-2H2,(H2,16,18)(H,17,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid has a molecular weight of 304.22 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 65101287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).