tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C20H29NO6S — CID 58206079

IUPACtert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6S/c1-19(2,3)26-17(22)14-15(21-18(23)27-20(4,5)6)12-13-28(24,25)16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3,(H,21,23)/b13-12+/t15-/m1/s1
InChIKeyVUAFUTLGMQEWHT-RDRICISKSA-N
MW411.52 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 58206079) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID58206079
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Nametert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6S/c1-19(2,3)26-17(22)14-15(21-18(23)27-20(4,5)6)12-13-28(24,25)16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3,(H,21,23)/b13-12+/t15-/m1/s1
InChIKeyVUAFUTLGMQEWHT-RDRICISKSA-N
XLogP3.60
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 58206079) is tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is CC(C)(C)OC(=O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is VUAFUTLGMQEWHT-RDRICISKSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-19(2,3)26-17(22)14-15(21-18(23)27-20(4,5)6)12-13-28(24,25)16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3,(H,21,23)/b13-12+/t15-/m1/s1.
What are the key properties of tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 411.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 58206079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).