cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate

C20H24ClN3O5S2 — CID 59146228

IUPACcyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate
SMILESCC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)N[C@@H](C)C(=O)OC3CCCC3)c2)s1
InChIInChI=1S/C20H24ClN3O5S2/c1-11-18(30-20(22-11)23-13(3)25)14-8-9-16(21)17(10-14)31(27,28)24-12(2)19(26)29-15-6-4-5-7-15/h8-10,12,15,24H,4-7H2,1-3H3,(H,22,23,25)/t12-/m0/s1
InChIKeyOVAKYASJQOGKSZ-LBPRGKRZSA-N
MW486.02 g/mol
LogP3.88
Rot. Bonds7

About cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate

cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate (PubChem CID 59146228) has the molecular formula C20H24ClN3O5S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate
PubChem CID59146228
Molecular FormulaC20H24ClN3O5S2
Molecular Weight486.02 g/mol
Exact Mass485.08
IUPAC Namecyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate
SMILESCC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)N[C@@H](C)C(=O)OC3CCCC3)c2)s1
InChIInChI=1S/C20H24ClN3O5S2/c1-11-18(30-20(22-11)23-13(3)25)14-8-9-16(21)17(10-14)31(27,28)24-12(2)19(26)29-15-6-4-5-7-15/h8-10,12,15,24H,4-7H2,1-3H3,(H,22,23,25)/t12-/m0/s1
InChIKeyOVAKYASJQOGKSZ-LBPRGKRZSA-N
XLogP3.88
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate?
The IUPAC name of cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate (CID 59146228) is cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate is CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)N[C@@H](C)C(=O)OC3CCCC3)c2)s1.
What is the InChIKey of cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate?
The InChIKey is OVAKYASJQOGKSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24ClN3O5S2/c1-11-18(30-20(22-11)23-13(3)25)14-8-9-16(21)17(10-14)31(27,28)24-12(2)19(26)29-15-6-4-5-7-15/h8-10,12,15,24H,4-7H2,1-3H3,(H,22,23,25)/t12-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate?
cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate has a molecular weight of 486.02 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-chlorophenyl]sulfonylamino]propanoate is sourced from PubChem (CID 59146228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).