(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid

C12H10F5NO3 — CID 61136274

IUPAC(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H10F5NO3/c1-3(2)10(12(20)21)18-11(19)4-5(13)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyJWGJTMALIIEYCA-JTQLQIEISA-N
MW311.21 g/mol
LogP2.22
Rot. Bonds4

About (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid

(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid (PubChem CID 61136274) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
PubChem CID61136274
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Name(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H10F5NO3/c1-3(2)10(12(20)21)18-11(19)4-5(13)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyJWGJTMALIIEYCA-JTQLQIEISA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2R)-2-[(2-fluoro-6-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79010897
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
CID 91739812
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
CID 115729571
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 103804178
(2S,3R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965038
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid (CID 61136274) is (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid is CC(C)[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The InChIKey is JWGJTMALIIEYCA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-3(2)10(12(20)21)18-11(19)4-5(13)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,18,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid has a molecular weight of 311.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 61136274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).