(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid

C13H13F4NO3 — CID 119364239

IUPAC(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-5(2)3-8(13(20)21)18-12(19)9-10(16)6(14)4-7(15)11(9)17/h4-5,8H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-/m1/s1
InChIKeyFGEDDMRSZFGDNC-MRVPVSSYSA-N
MW307.24 g/mol
LogP2.47
Rot. Bonds5

About (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid

(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid (PubChem CID 119364239) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
PubChem CID119364239
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-5(2)3-8(13(20)21)18-12(19)9-10(16)6(14)4-7(15)11(9)17/h4-5,8H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-/m1/s1
InChIKeyFGEDDMRSZFGDNC-MRVPVSSYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
(2R)-2-[(4,5-difluoro-2-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119364479
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112700709
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-2-[(5-acetamido-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 119363829
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid (CID 119364239) is (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid?
The InChIKey is FGEDDMRSZFGDNC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-5(2)3-8(13(20)21)18-12(19)9-10(16)6(14)4-7(15)11(9)17/h4-5,8H,3H2,1-2H3,(H,18,19)(H,20,21)/t8-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid?
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid has a molecular weight of 307.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119364239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).