4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

C17H24F2N2O3 — CID 174450172

IUPAC4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](NCCCC(=O)O)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3/c1-11(2)8-15(20-7-3-4-16(22)23)17(24)21-10-12-5-6-13(18)14(19)9-12/h5-6,9,11,15,20H,3-4,7-8,10H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyOKOPLEFPBWLHCO-HNNXBMFYSA-N
MW342.39 g/mol
LogP2.45
Rot. Bonds10

About 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 174450172) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID174450172
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](NCCCC(=O)O)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3/c1-11(2)8-15(20-7-3-4-16(22)23)17(24)21-10-12-5-6-13(18)14(19)9-12/h5-6,9,11,15,20H,3-4,7-8,10H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyOKOPLEFPBWLHCO-HNNXBMFYSA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 16682252
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CID 24236870
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CID 3463041
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (CID 174450172) is 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is CC(C)C[C@H](NCCCC(=O)O)C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is OKOPLEFPBWLHCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-11(2)8-15(20-7-3-4-16(22)23)17(24)21-10-12-5-6-13(18)14(19)9-12/h5-6,9,11,15,20H,3-4,7-8,10H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 342.39 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[(3,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 174450172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).