3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid

C21H38N4O8 — CID 10528514

IUPAC3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
SMILESCOC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O8/c1-20(2,3)32-18(29)24-17(25-19(30)33-21(4,5)6)23-13-11-9-8-10-12-22-15(26)14(31-7)16(27)28/h14H,8-13H2,1-7H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeyUYYXMHNWXGUQBX-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.17
Rot. Bonds10

About 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid (PubChem CID 10528514) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
PubChem CID10528514
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
SMILESCOC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O8/c1-20(2,3)32-18(29)24-17(25-19(30)33-21(4,5)6)23-13-11-9-8-10-12-22-15(26)14(31-7)16(27)28/h14H,8-13H2,1-7H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeyUYYXMHNWXGUQBX-UHFFFAOYSA-N
XLogP2.17
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid?
The IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid (CID 10528514) is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid?
The canonical SMILES for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid is COC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid?
The InChIKey is UYYXMHNWXGUQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-20(2,3)32-18(29)24-17(25-19(30)33-21(4,5)6)23-13-11-9-8-10-12-22-15(26)14(31-7)16(27)28/h14H,8-13H2,1-7H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30).
What are the key properties of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid?
3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid has a molecular weight of 474.56 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 10528514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).