ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate

C13H22ClNO6S — CID 88542458

IUPACethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C(\Cl)S(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClNO6S/c1-6-20-11(16)8-9(7-10(14)22(5,18)19)15-12(17)21-13(2,3)4/h7,9H,6,8H2,1-5H3,(H,15,17)/b10-7+/t9-/m1/s1
InChIKeyPUQHTKANUHFORU-YIXGCBLDSA-N
MW355.84 g/mol
LogP1.96
Rot. Bonds6

About ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate

ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate (PubChem CID 88542458) has the molecular formula C13H22ClNO6S and a molecular weight of 355.84 g/mol. Its IUPAC name is ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nameethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
PubChem CID88542458
Molecular FormulaC13H22ClNO6S
Molecular Weight355.84 g/mol
Exact Mass355.09
IUPAC Nameethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
SMILESCCOC(=O)C[C@@H](/C=C(\Cl)S(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClNO6S/c1-6-20-11(16)8-9(7-10(14)22(5,18)19)15-12(17)21-13(2,3)4/h7,9H,6,8H2,1-5H3,(H,15,17)/b10-7+/t9-/m1/s1
InChIKeyPUQHTKANUHFORU-YIXGCBLDSA-N
XLogP1.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
The IUPAC name of ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate (CID 88542458) is ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
The canonical SMILES for ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate is CCOC(=O)C[C@@H](/C=C(\Cl)S(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
The InChIKey is PUQHTKANUHFORU-YIXGCBLDSA-N. The full InChI is InChI=1S/C13H22ClNO6S/c1-6-20-11(16)8-9(7-10(14)22(5,18)19)15-12(17)21-13(2,3)4/h7,9H,6,8H2,1-5H3,(H,15,17)/b10-7+/t9-/m1/s1.
What are the key properties of ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate?
ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate has a molecular weight of 355.84 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 88542458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).