3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid

C14H21NO5S — CID 60829835

IUPAC3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-12-5-7-13(8-6-12)21(18,19)15(11(2)3)10-9-14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyGBPIRFLUFQMDEP-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.96
Rot. Bonds8

About 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid

3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid (PubChem CID 60829835) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
PubChem CID60829835
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)N(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-12-5-7-13(8-6-12)21(18,19)15(11(2)3)10-9-14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyGBPIRFLUFQMDEP-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
3-[cyclopropyl-(4-ethoxyphenyl)sulfonylamino]propanoic acid
CID 60718266
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829836
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid (CID 60829835) is 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid is CCOc1ccc(S(=O)(=O)N(CCC(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The InChIKey is GBPIRFLUFQMDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-20-12-5-7-13(8-6-12)21(18,19)15(11(2)3)10-9-14(16)17/h5-8,11H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid?
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60829835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).