3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid

C17H23NO9S — CID 166654501

IUPAC3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid
SMILESC[C@H](OC(=O)CCC(=O)OCc1ccccc1)OC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C17H23NO9S/c1-13(27-17(21)18-10-5-11-28(22,23)24)26-16(20)9-8-15(19)25-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,21)(H,22,23,24)/t13-/m1/s1
InChIKeyJNLZDMHTBZJFTL-CYBMUJFWSA-N
MW417.44 g/mol
LogP1.40
Rot. Bonds11

About 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid

3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid (PubChem CID 166654501) has the molecular formula C17H23NO9S and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid
PubChem CID166654501
Molecular FormulaC17H23NO9S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Name3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid
SMILESC[C@H](OC(=O)CCC(=O)OCc1ccccc1)OC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C17H23NO9S/c1-13(27-17(21)18-10-5-11-28(22,23)24)26-16(20)9-8-15(19)25-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,21)(H,22,23,24)/t13-/m1/s1
InChIKeyJNLZDMHTBZJFTL-CYBMUJFWSA-N
XLogP1.40
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
1-[5-(propylamino)pentylcarbamoyloxy]ethyl 2-phenylacetate
CID 158999553
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
CID 126720834
benzyl N-(6-methylheptyl)carbamate
CID 59918495
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
CID 158840357
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
2-[1-[2-oxo-2-[1-(3-sulfopropylcarbamoyloxy)ethoxy]ethyl]cyclohexyl]acetic acid
CID 25008986

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid (CID 166654501) is 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid is C[C@H](OC(=O)CCC(=O)OCc1ccccc1)OC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid?
The InChIKey is JNLZDMHTBZJFTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO9S/c1-13(27-17(21)18-10-5-11-28(22,23)24)26-16(20)9-8-15(19)25-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,18,21)(H,22,23,24)/t13-/m1/s1.
What are the key properties of 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid?
3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid has a molecular weight of 417.44 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4-oxo-4-phenylmethoxybutanoyl)oxyethoxy]carbonylamino]propane-1-sulfonic acid is sourced from PubChem (CID 166654501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).