methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate

C18H31NO7 — CID 134835823

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate
SMILESCOC=CCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-17(2,3)25-15(21)19(16(22)26-18(4,5)6)13(14(20)24-8)11-9-10-12-23-7/h10,12-13H,9,11H2,1-8H3/t13-/m0/s1
InChIKeyGFCFZNDMLIEZSN-ZDUSSCGKSA-N
MW373.45 g/mol
LogP3.64
Rot. Bonds6

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate (PubChem CID 134835823) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate
PubChem CID134835823
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate
SMILESCOC=CCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-17(2,3)25-15(21)19(16(22)26-18(4,5)6)13(14(20)24-8)11-9-10-12-23-7/h10,12-13H,9,11H2,1-8H3/t13-/m0/s1
InChIKeyGFCFZNDMLIEZSN-ZDUSSCGKSA-N
XLogP3.64
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate (CID 134835823) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate is COC=CCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate?
The InChIKey is GFCFZNDMLIEZSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31NO7/c1-17(2,3)25-15(21)19(16(22)26-18(4,5)6)13(14(20)24-8)11-9-10-12-23-7/h10,12-13H,9,11H2,1-8H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate has a molecular weight of 373.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxyhex-5-enoate is sourced from PubChem (CID 134835823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).