5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid

C17H22F2N2O4 — CID 59990529

IUPAC5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)N[C@@H](Cc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-10(2)20-13(8-11-6-4-3-5-7-11)16(23)21-12(9-14(18)19)15(22)17(24)25/h3-7,10,12-14,20H,8-9H2,1-2H3,(H,21,23)(H,24,25)/t12?,13-/m0/s1
InChIKeyGKQIBHZBBUTCPQ-ABLWVSNPSA-N
MW356.37 g/mol
LogP1.39
Rot. Bonds10

About 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid

5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid (PubChem CID 59990529) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid
PubChem CID59990529
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)N[C@@H](Cc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C17H22F2N2O4/c1-10(2)20-13(8-11-6-4-3-5-7-11)16(23)21-12(9-14(18)19)15(22)17(24)25/h3-7,10,12-14,20H,8-9H2,1-2H3,(H,21,23)(H,24,25)/t12?,13-/m0/s1
InChIKeyGKQIBHZBBUTCPQ-ABLWVSNPSA-N
XLogP1.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-difluoro-3-[[4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
CID 20766361
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
CID 20766342
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
molecular hydrogen;1-phenyl-2-(propan-2-ylamino)pentan-3-one
CID 176556293
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid (CID 59990529) is 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid is CC(C)N[C@@H](Cc1ccccc1)C(=O)NC(CC(F)F)C(=O)C(=O)O.
What is the InChIKey of 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid?
The InChIKey is GKQIBHZBBUTCPQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-10(2)20-13(8-11-6-4-3-5-7-11)16(23)21-12(9-14(18)19)15(22)17(24)25/h3-7,10,12-14,20H,8-9H2,1-2H3,(H,21,23)(H,24,25)/t12?,13-/m0/s1.
What are the key properties of 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid?
5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid has a molecular weight of 356.37 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 59990529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).