(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid

C20H17F2NO4 — CID 141067667

IUPAC(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid
SMILES[C-]#[N+][C@@H](C[C@H](Cc1ccc(F)cc1F)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H17F2NO4/c1-23-18(19(24)25)10-15(9-14-7-8-16(21)11-17(14)22)20(26)27-12-13-5-3-2-4-6-13/h2-8,11,15,18H,9-10,12H2,(H,24,25)/t15-,18-/m0/s1
InChIKeyXUGJDHXWLMFGCU-YJBOKZPZSA-N
MW373.36 g/mol
LogP3.63
Rot. Bonds8

About (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid

(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 141067667) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID141067667
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid
SMILES[C-]#[N+][C@@H](C[C@H](Cc1ccc(F)cc1F)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H17F2NO4/c1-23-18(19(24)25)10-15(9-14-7-8-16(21)11-17(14)22)20(26)27-12-13-5-3-2-4-6-13/h2-8,11,15,18H,9-10,12H2,(H,24,25)/t15-,18-/m0/s1
InChIKeyXUGJDHXWLMFGCU-YJBOKZPZSA-N
XLogP3.63
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
2-[(2,4-difluorophenyl)methyl]-3-hydroxypropanoic acid
CID 23022300
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
[1-(2,4-difluorophenyl)-3-phenylpropan-2-yl]hydrazine
CID 105195329
2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 77272112
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
(2R,3R)-2-[2-(2,4-difluorophenyl)ethyl]-3-(phenylmethoxycarbamoyl)pentanoic acid
CID 141460844
2-bromo-3-(2,4-difluorophenyl)propanamide
CID 104512951
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
benzyl 2-(2,4-difluorophenyl)-2-formamidoacetate
CID 144949509
1-(2,4-difluorophenyl)-4-phenylbutan-2-amine
CID 62196088

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid (CID 141067667) is (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid is [C-]#[N+][C@@H](C[C@H](Cc1ccc(F)cc1F)C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is XUGJDHXWLMFGCU-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-23-18(19(24)25)10-15(9-14-7-8-16(21)11-17(14)22)20(26)27-12-13-5-3-2-4-6-13/h2-8,11,15,18H,9-10,12H2,(H,24,25)/t15-,18-/m0/s1.
What are the key properties of (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid?
(2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 373.36 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2,4-difluorophenyl)methyl]-2-isocyano-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 141067667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).