tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate

C16H23FN2O5 — CID 172691375

IUPACtert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(=O)[C@@H](N)[C@@H](CF)OCc1ccccc1
InChIInChI=1S/C16H23FN2O5/c1-16(2,3)24-15(21)19(22)14(20)13(18)12(9-17)23-10-11-7-5-4-6-8-11/h4-8,12-13,22H,9-10,18H2,1-3H3/t12-,13+/m1/s1
InChIKeyBSLXJXOYQWEYTG-OLZOCXBDSA-N
MW342.37 g/mol
LogP2.02
Rot. Bonds6

About tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate

tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate (PubChem CID 172691375) has the molecular formula C16H23FN2O5 and a molecular weight of 342.37 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate
PubChem CID172691375
Molecular FormulaC16H23FN2O5
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Nametert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)C(=O)[C@@H](N)[C@@H](CF)OCc1ccccc1
InChIInChI=1S/C16H23FN2O5/c1-16(2,3)24-15(21)19(22)14(20)13(18)12(9-17)23-10-11-7-5-4-6-8-11/h4-8,12-13,22H,9-10,18H2,1-3H3/t12-,13+/m1/s1
InChIKeyBSLXJXOYQWEYTG-OLZOCXBDSA-N
XLogP2.02
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 22802672
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl (3S)-3-amino-4-methyl-2-phenylmethoxypentanoate
CID 67771240
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
CID 87751032
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
benzyl (4R)-2,5-diamino-4-[2-methylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 86739206
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate (CID 172691375) is tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)C(=O)[C@@H](N)[C@@H](CF)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate?
The InChIKey is BSLXJXOYQWEYTG-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23FN2O5/c1-16(2,3)24-15(21)19(22)14(20)13(18)12(9-17)23-10-11-7-5-4-6-8-11/h4-8,12-13,22H,9-10,18H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate?
tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate has a molecular weight of 342.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-2-amino-4-fluoro-3-phenylmethoxybutanoyl]-N-hydroxycarbamate is sourced from PubChem (CID 172691375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).