(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid

C16H19F2NO4 — CID 119364252

IUPAC(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C16H19F2NO4/c1-9(2)7-13(16(22)23)19-15(21)6-5-14(20)10-3-4-11(17)12(18)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyNDSHNNPTFHVTEI-CYBMUJFWSA-N
MW327.33 g/mol
LogP2.54
Rot. Bonds8

About (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 119364252) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID119364252
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C16H19F2NO4/c1-9(2)7-13(16(22)23)19-15(21)6-5-14(20)10-3-4-11(17)12(18)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1
InChIKeyNDSHNNPTFHVTEI-CYBMUJFWSA-N
XLogP2.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119363891
4-(3-amino-4-fluorophenyl)-4-oxo-N-propan-2-ylbutanamide
CID 94269958
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
4-(3,4-difluorophenyl)-N-[(2R)-2-(ethylamino)propyl]-4-oxobutanamide
CID 120651525
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 119598529
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
N-(1-amino-4-methylpentan-2-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 119587580

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 119364252) is (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NDSHNNPTFHVTEI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-9(2)7-13(16(22)23)19-15(21)6-5-14(20)10-3-4-11(17)12(18)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 327.33 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).