3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid

C14H16N2O4S2 — CID 167750051

IUPAC3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
SMILESCc1ncc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C14H16N2O4S2/c1-11-15-9-14(21-11)22(19,20)16(8-7-13(17)18)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,17,18)
InChIKeyDLTADOXZKCTHEI-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.12
Rot. Bonds7

About 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid

3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (PubChem CID 167750051) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
PubChem CID167750051
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
SMILESCc1ncc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)s1
InChIInChI=1S/C14H16N2O4S2/c1-11-15-9-14(21-11)22(19,20)16(8-7-13(17)18)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,17,18)
InChIKeyDLTADOXZKCTHEI-UHFFFAOYSA-N
XLogP2.12
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid (CID 167750051) is 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is Cc1ncc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2)s1.
What is the InChIKey of 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
The InChIKey is DLTADOXZKCTHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-11-15-9-14(21-11)22(19,20)16(8-7-13(17)18)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,17,18).
What are the key properties of 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid?
3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid has a molecular weight of 340.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid is sourced from PubChem (CID 167750051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).