methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate

C25H49NO4Sn — CID 139263802

IUPACmethyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C\C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H22NO4.3C4H9.Sn/c1-9(2)10(7-8-11(15)17-6)14-12(16)18-13(3,4)5;3*1-3-4-2;/h8-10H,1-6H3,(H,14,16);3*1,3-4H2,2H3;/t10-;;;;/m1..../s1
InChIKeyGXMDRIQMXSOQCE-USOZLSCGSA-N
MW546.38 g/mol
LogP7.02
Rot. Bonds14

About methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate

methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate (PubChem CID 139263802) has the molecular formula C25H49NO4Sn and a molecular weight of 546.38 g/mol. Its IUPAC name is methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate
PubChem CID139263802
Molecular FormulaC25H49NO4Sn
Molecular Weight546.38 g/mol
Exact Mass547.27
IUPAC Namemethyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C\C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H22NO4.3C4H9.Sn/c1-9(2)10(7-8-11(15)17-6)14-12(16)18-13(3,4)5;3*1-3-4-2;/h8-10H,1-6H3,(H,14,16);3*1,3-4H2,2H3;/t10-;;;;/m1..../s1
InChIKeyGXMDRIQMXSOQCE-USOZLSCGSA-N
XLogP7.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate?
The IUPAC name of methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate (CID 139263802) is methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate.
What is the SMILES notation for methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate?
The canonical SMILES for methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate is CCCC[Sn](CCCC)(CCCC)/C(=C\C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate?
The InChIKey is GXMDRIQMXSOQCE-USOZLSCGSA-N. The full InChI is InChI=1S/C13H22NO4.3C4H9.Sn/c1-9(2)10(7-8-11(15)17-6)14-12(16)18-13(3,4)5;3*1-3-4-2;/h8-10H,1-6H3,(H,14,16);3*1,3-4H2,2H3;/t10-;;;;/m1..../s1.
What are the key properties of methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate?
methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate has a molecular weight of 546.38 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate is sourced from PubChem (CID 139263802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).