(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid

C13H14F3NO3 — CID 79749135

IUPAC(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-3-6(2)11(13(19)20)17-12(18)7-4-5-8(14)10(16)9(7)15/h4-6,11H,3H2,1-2H3,(H,17,18)(H,19,20)/t6?,11-/m0/s1
InChIKeyLUTSCMXNCPSLSF-NWFFHIACSA-N
MW289.25 g/mol
LogP2.33
Rot. Bonds5

About (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid

(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid (PubChem CID 79749135) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
PubChem CID79749135
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-3-6(2)11(13(19)20)17-12(18)7-4-5-8(14)10(16)9(7)15/h4-6,11H,3H2,1-2H3,(H,17,18)(H,19,20)/t6?,11-/m0/s1
InChIKeyLUTSCMXNCPSLSF-NWFFHIACSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
2,3-difluoro-N-(3-methylpentan-2-yl)benzamide
CID 62660589
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
N-(1-aminopentan-3-yl)-2,3,4-trifluorobenzamide
CID 79749483
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid (CID 79749135) is (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
The InChIKey is LUTSCMXNCPSLSF-NWFFHIACSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-3-6(2)11(13(19)20)17-12(18)7-4-5-8(14)10(16)9(7)15/h4-6,11H,3H2,1-2H3,(H,17,18)(H,19,20)/t6?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid?
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 79749135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).