(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid

C13H14F3NO4 — CID 107144807

IUPAC(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-2-3-4-8(13(20)21)17-12(19)6-5-7(14)10(16)11(18)9(6)15/h5,8,18H,2-4H2,1H3,(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyDTYRTZHGSGVKTB-QMMMGPOBSA-N
MW305.25 g/mol
LogP2.18
Rot. Bonds6

About (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid

(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid (PubChem CID 107144807) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
PubChem CID107144807
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-2-3-4-8(13(20)21)17-12(19)6-5-7(14)10(16)11(18)9(6)15/h5,8,18H,2-4H2,1H3,(H,17,19)(H,20,21)/t8-/m0/s1
InChIKeyDTYRTZHGSGVKTB-QMMMGPOBSA-N
XLogP2.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 43469590
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
CID 107144143
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]hexanoic acid
CID 114037268
2,4,5-trifluoro-3-hydroxy-N-(1-hydroxypentan-3-yl)benzamide
CID 104580624
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 103926890
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid (CID 107144807) is (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid?
The InChIKey is DTYRTZHGSGVKTB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-2-3-4-8(13(20)21)17-12(19)6-5-7(14)10(16)11(18)9(6)15/h5,8,18H,2-4H2,1H3,(H,17,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid?
(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 107144807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).