butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C15H18F3NO7S — CID 22865047

IUPACbutoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)OC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO7S/c1-2-3-8-24-14(21)25-13(20)12(19)9-10-4-6-11(7-5-10)26-27(22,23)15(16,17)18/h4-7,12H,2-3,8-9,19H2,1H3/t12-/m0/s1
InChIKeyNKMLJNBTCHSFSH-LBPRGKRZSA-N
MW413.37 g/mol
LogP2.26
Rot. Bonds8

About butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 22865047) has the molecular formula C15H18F3NO7S and a molecular weight of 413.37 g/mol. Its IUPAC name is butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namebutoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID22865047
Molecular FormulaC15H18F3NO7S
Molecular Weight413.37 g/mol
Exact Mass413.08
IUPAC Namebutoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCCCOC(=O)OC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO7S/c1-2-3-8-24-14(21)25-13(20)12(19)9-10-4-6-11(7-5-10)26-27(22,23)15(16,17)18/h4-7,12H,2-3,8-9,19H2,1H3/t12-/m0/s1
InChIKeyNKMLJNBTCHSFSH-LBPRGKRZSA-N
XLogP2.26
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 22800075
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
butyl (2S)-2-amino-3-(4-formylphenyl)propanoate
CID 89234890
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 22865047) is butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is CCCCOC(=O)OC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is NKMLJNBTCHSFSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3NO7S/c1-2-3-8-24-14(21)25-13(20)12(19)9-10-4-6-11(7-5-10)26-27(22,23)15(16,17)18/h4-7,12H,2-3,8-9,19H2,1H3/t12-/m0/s1.
What are the key properties of butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 413.37 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl (2S)-2-amino-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 22865047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).