methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate

C16H23NO4S — CID 10544056

IUPACmethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate
SMILESCOC(=O)[C@H](CC/C=C/c1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-13(14(18)20-4)8-6-5-7-12-9-10-22-11-12/h5,7,9-11,13H,6,8H2,1-4H3,(H,17,19)/b7-5+/t13-/m0/s1
InChIKeyIWFOGRMYTFZJKN-IYNGYCSASA-N
MW325.43 g/mol
LogP3.61
Rot. Bonds6

About methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate

methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate (PubChem CID 10544056) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate
PubChem CID10544056
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate
SMILESCOC(=O)[C@H](CC/C=C/c1ccsc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-13(14(18)20-4)8-6-5-7-12-9-10-22-11-12/h5,7,9-11,13H,6,8H2,1-4H3,(H,17,19)/b7-5+/t13-/m0/s1
InChIKeyIWFOGRMYTFZJKN-IYNGYCSASA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 7009122
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate?
The IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate (CID 10544056) is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate?
The canonical SMILES for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate is COC(=O)[C@H](CC/C=C/c1ccsc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate?
The InChIKey is IWFOGRMYTFZJKN-IYNGYCSASA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-13(14(18)20-4)8-6-5-7-12-9-10-22-11-12/h5,7,9-11,13H,6,8H2,1-4H3,(H,17,19)/b7-5+/t13-/m0/s1.
What are the key properties of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate?
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-thiophen-3-ylhex-5-enoate has a molecular weight of 325.43 g/mol, XLogP of 3.61, 6 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]-6-thiophen-3-ylhex-5-enoate is sourced from PubChem (CID 10544056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).