methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate

C13H23NO6S — CID 10567784

IUPACmethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6S/c1-13(2,3)20-12(16)14-10(6-7-11(15)19-4)8-9-21(5,17)18/h6-7,10H,8-9H2,1-5H3,(H,14,16)/b7-6+/t10-/m1/s1
InChIKeyIMGVYDDWHHLGBC-VQCYPWCPSA-N
MW321.40 g/mol
LogP1.04
Rot. Bonds6

About methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate

methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate (PubChem CID 10567784) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
PubChem CID10567784
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Namemethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6S/c1-13(2,3)20-12(16)14-10(6-7-11(15)19-4)8-9-21(5,17)18/h6-7,10H,8-9H2,1-5H3,(H,14,16)/b7-6+/t10-/m1/s1
InChIKeyIMGVYDDWHHLGBC-VQCYPWCPSA-N
XLogP1.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonylbutanoate
CID 165439209
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 67023505
methyl (4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-6-phenylhex-2-enoate
CID 57199569
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6479819

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate?
The IUPAC name of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate (CID 10567784) is methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate is COC(=O)/C=C/[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate?
The InChIKey is IMGVYDDWHHLGBC-VQCYPWCPSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-13(2,3)20-12(16)14-10(6-7-11(15)19-4)8-9-21(5,17)18/h6-7,10H,8-9H2,1-5H3,(H,14,16)/b7-6+/t10-/m1/s1.
What are the key properties of methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate?
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate has a molecular weight of 321.40 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate is sourced from PubChem (CID 10567784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).