2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid

C13H19NO6S — CID 104936715

IUPAC2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid
SMILESCCCOc1ccc(S(=O)(=O)NCC(OC)C(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-3-8-20-10-4-6-11(7-5-10)21(17,18)14-9-12(19-2)13(15)16/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyIOFJGZKXHPGWPQ-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.85
Rot. Bonds9

About 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid

2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 104936715) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid
PubChem CID104936715
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid
SMILESCCCOc1ccc(S(=O)(=O)NCC(OC)C(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-3-8-20-10-4-6-11(7-5-10)21(17,18)14-9-12(19-2)13(15)16/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyIOFJGZKXHPGWPQ-UHFFFAOYSA-N
XLogP0.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
N-[2-[(4-propoxyphenyl)sulfonylamino]ethyl]acetamide
CID 47173310
2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65220960
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-propoxybenzenesulfonamide
CID 90497393
N-[2-(ethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 55100491
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273
(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 104935849
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
3-(benzenesulfonamido)-2-phenoxypropanoic acid
CID 21178348

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid (CID 104936715) is 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid is CCCOc1ccc(S(=O)(=O)NCC(OC)C(=O)O)cc1.
What is the InChIKey of 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is IOFJGZKXHPGWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-3-8-20-10-4-6-11(7-5-10)21(17,18)14-9-12(19-2)13(15)16/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid?
2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(4-propoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 104936715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).