(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid

C13H14F3NO4 — CID 103926890

IUPAC(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-13(2,3)10(12(20)21)17-11(19)5-4-6(14)8(16)9(18)7(5)15/h4,10,18H,1-3H3,(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyYCJLBWDKUWVTPM-JTQLQIEISA-N
MW305.25 g/mol
LogP2.04
Rot. Bonds3

About (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid

(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid (PubChem CID 103926890) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
PubChem CID103926890
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O
InChIInChI=1S/C13H14F3NO4/c1-13(2,3)10(12(20)21)17-11(19)5-4-6(14)8(16)9(18)7(5)15/h4,10,18H,1-3H3,(H,17,19)(H,20,21)/t10-/m0/s1
InChIKeyYCJLBWDKUWVTPM-JTQLQIEISA-N
XLogP2.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.04
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

(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607
2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 43469590
(2R)-2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927182
2-[(2-amino-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61160435
(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
CID 107144807
N-(1-aminopropan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 63731123
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid (CID 103926890) is (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid is CC(C)(C)[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
The InChIKey is YCJLBWDKUWVTPM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-13(2,3)10(12(20)21)17-11(19)5-4-6(14)8(16)9(18)7(5)15/h4,10,18H,1-3H3,(H,17,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid?
(2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 103926890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).