methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate

C15H21NO4S — CID 10686491

IUPACmethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate
SMILESCOC(=O)[C@H](C/C=C/c1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)16-12(13(17)19-4)7-5-6-11-8-9-21-10-11/h5-6,8-10,12H,7H2,1-4H3,(H,16,18)/b6-5+/t12-/m0/s1
InChIKeyZYYAWOPWMSNCRE-FYJFLYSWSA-N
MW311.40 g/mol
LogP3.22
Rot. Bonds5

About methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate

methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate (PubChem CID 10686491) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate
PubChem CID10686491
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate
SMILESCOC(=O)[C@H](C/C=C/c1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)16-12(13(17)19-4)7-5-6-11-8-9-21-10-11/h5-6,8-10,12H,7H2,1-4H3,(H,16,18)/b6-5+/t12-/m0/s1
InChIKeyZYYAWOPWMSNCRE-FYJFLYSWSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate?
The IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate (CID 10686491) is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate?
The canonical SMILES for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate is COC(=O)[C@H](C/C=C/c1ccsc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate?
The InChIKey is ZYYAWOPWMSNCRE-FYJFLYSWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(18)16-12(13(17)19-4)7-5-6-11-8-9-21-10-11/h5-6,8-10,12H,7H2,1-4H3,(H,16,18)/b6-5+/t12-/m0/s1.
What are the key properties of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate?
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate has a molecular weight of 311.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-3-ylpent-4-enoate is sourced from PubChem (CID 10686491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).