methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate

C22H38N2O9 — CID 11145189

IUPACmethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
SMILESCOC(=O)[C@H](C/C=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O9/c1-20(2,3)30-17(26)23-15(16(25)29-10)13-11-12-14-24(18(27)31-21(4,5)6)33-19(28)32-22(7,8)9/h11-12,15H,13-14H2,1-10H3,(H,23,26)/b12-11+/t15-/m0/s1
InChIKeyNTRIAIKAHNMCNO-RUMSDORHSA-N
MW474.55 g/mol
LogP4.10
Rot. Bonds6

About methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate

methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate (PubChem CID 11145189) has the molecular formula C22H38N2O9 and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
PubChem CID11145189
Molecular FormulaC22H38N2O9
Molecular Weight474.55 g/mol
Exact Mass474.26
IUPAC Namemethyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate
SMILESCOC(=O)[C@H](C/C=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O9/c1-20(2,3)30-17(26)23-15(16(25)29-10)13-11-12-14-24(18(27)31-21(4,5)6)33-19(28)32-22(7,8)9/h11-12,15H,13-14H2,1-10H3,(H,23,26)/b12-11+/t15-/m0/s1
InChIKeyNTRIAIKAHNMCNO-RUMSDORHSA-N
XLogP4.10
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate with MolForge

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Related Compounds

dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 2-[[2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-hydroxypropanoate
CID 100992827
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S,4E,8S)-8-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]deca-4,9-dienoate
CID 25214799
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate?
The IUPAC name of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate (CID 11145189) is methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate?
The canonical SMILES for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate is COC(=O)[C@H](C/C=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate?
The InChIKey is NTRIAIKAHNMCNO-RUMSDORHSA-N. The full InChI is InChI=1S/C22H38N2O9/c1-20(2,3)30-17(26)23-15(16(25)29-10)13-11-12-14-24(18(27)31-21(4,5)6)33-19(28)32-22(7,8)9/h11-12,15H,13-14H2,1-10H3,(H,23,26)/b12-11+/t15-/m0/s1.
What are the key properties of methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate?
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate has a molecular weight of 474.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-4-enoate is sourced from PubChem (CID 11145189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).