3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid

C14H19NO6S — CID 174658350

IUPAC3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
SMILESCCOC(=O)C(CS(=O)(=O)O)NC(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO6S/c1-2-21-14(17)12(10-22(18,19)20)15-13(16)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,16)(H,18,19,20)
InChIKeyNZUWUYVJJPYSOO-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.55
Rot. Bonds8

About 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid

3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid (PubChem CID 174658350) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
PubChem CID174658350
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
SMILESCCOC(=O)C(CS(=O)(=O)O)NC(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO6S/c1-2-21-14(17)12(10-22(18,19)20)15-13(16)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,16)(H,18,19,20)
InChIKeyNZUWUYVJJPYSOO-UHFFFAOYSA-N
XLogP0.55
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
CID 101227987
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid
CID 89123651
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(3S)-4-oxo-3-[(2-phenylacetyl)amino]-4-propoxybutane-1-sulfonic acid
CID 87372260
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid (CID 174658350) is 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid is CCOC(=O)C(CS(=O)(=O)O)NC(=O)CCc1ccccc1.
What is the InChIKey of 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid?
The InChIKey is NZUWUYVJJPYSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-2-21-14(17)12(10-22(18,19)20)15-13(16)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,16)(H,18,19,20).
What are the key properties of 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid?
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid has a molecular weight of 329.37 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 174658350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).