3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid

C17H23FN2O5S2 — CID 166422707

IUPAC3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCCSSCCC(=O)O)c1F
InChIInChI=1S/C17H23FN2O5S2/c1-17(2,3)25-16(24)20-12-6-4-5-11(14(12)18)15(23)19-8-10-27-26-9-7-13(21)22/h4-6H,7-10H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyYNJKXULNLQPRGK-UHFFFAOYSA-N
MW418.51 g/mol
LogP3.76
Rot. Bonds9

About 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422707) has the molecular formula C17H23FN2O5S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422707
Molecular FormulaC17H23FN2O5S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Name3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCCSSCCC(=O)O)c1F
InChIInChI=1S/C17H23FN2O5S2/c1-17(2,3)25-16(24)20-12-6-4-5-11(14(12)18)15(23)19-8-10-27-26-9-7-13(21)22/h4-6H,7-10H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyYNJKXULNLQPRGK-UHFFFAOYSA-N
XLogP3.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422553
tert-butyl N-[2-(2-methoxyethylcarbamoyl)phenyl]carbamate
CID 65143006
3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 167755607
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424930
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552
3-[2-[[2-(2-methylpropoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422633
tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate
CID 134418702
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid (CID 166422707) is 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)OC(=O)Nc1cccc(C(=O)NCCSSCCC(=O)O)c1F.
What is the InChIKey of 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is YNJKXULNLQPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S2/c1-17(2,3)25-16(24)20-12-6-4-5-11(14(12)18)15(23)19-8-10-27-26-9-7-13(21)22/h4-6H,7-10H2,1-3H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 418.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).