cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate

C22H24N2O6S — CID 91549188

IUPACcyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
SMILESO=C(C=Cc1cccc(S(=O)(=O)N[C@H](C(=O)OC2CCCC2)c2ccccc2)c1)NO
InChIInChI=1S/C22H24N2O6S/c25-20(23-27)14-13-16-7-6-12-19(15-16)31(28,29)24-21(17-8-2-1-3-9-17)22(26)30-18-10-4-5-11-18/h1-3,6-9,12-15,18,21,24,27H,4-5,10-11H2,(H,23,25)/t21-/m0/s1
InChIKeyLZVXNBNUEDKKHJ-NRFANRHFSA-N
MW444.51 g/mol
LogP2.71
Rot. Bonds8

About cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate

cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate (PubChem CID 91549188) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
PubChem CID91549188
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Namecyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
SMILESO=C(C=Cc1cccc(S(=O)(=O)N[C@H](C(=O)OC2CCCC2)c2ccccc2)c1)NO
InChIInChI=1S/C22H24N2O6S/c25-20(23-27)14-13-16-7-6-12-19(15-16)31(28,29)24-21(17-8-2-1-3-9-17)22(26)30-18-10-4-5-11-18/h1-3,6-9,12-15,18,21,24,27H,4-5,10-11H2,(H,23,25)/t21-/m0/s1
InChIKeyLZVXNBNUEDKKHJ-NRFANRHFSA-N
XLogP2.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate (CID 91549188) is cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate is O=C(C=Cc1cccc(S(=O)(=O)N[C@H](C(=O)OC2CCCC2)c2ccccc2)c1)NO.
What is the InChIKey of cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate?
The InChIKey is LZVXNBNUEDKKHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N2O6S/c25-20(23-27)14-13-16-7-6-12-19(15-16)31(28,29)24-21(17-8-2-1-3-9-17)22(26)30-18-10-4-5-11-18/h1-3,6-9,12-15,18,21,24,27H,4-5,10-11H2,(H,23,25)/t21-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate?
cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate has a molecular weight of 444.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 91549188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).