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

C20H36N4O7 — CID 10789451

IUPAC3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N4O7/c1-19(2,3)30-17(28)23-16(24-18(29)31-20(4,5)6)22-12-10-8-7-9-11-21-14(25)13-15(26)27/h7-13H2,1-6H3,(H,21,25)(H,26,27)(H2,22,23,24,28,29)
InChIKeyOUXXCTJBLOQCNQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.54
Rot. Bonds9

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

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid (PubChem CID 10789451) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
PubChem CID10789451
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N4O7/c1-19(2,3)30-17(28)23-16(24-18(29)31-20(4,5)6)22-12-10-8-7-9-11-21-14(25)13-15(26)27/h7-13H2,1-6H3,(H,21,25)(H,26,27)(H2,22,23,24,28,29)
InChIKeyOUXXCTJBLOQCNQ-UHFFFAOYSA-N
XLogP2.54
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-3-oxopropanoic acid?
The IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid (CID 10789451) is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The InChIKey is OUXXCTJBLOQCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-19(2,3)30-17(28)23-16(24-18(29)31-20(4,5)6)22-12-10-8-7-9-11-21-14(25)13-15(26)27/h7-13H2,1-6H3,(H,21,25)(H,26,27)(H2,22,23,24,28,29).
What are the key properties of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid has a molecular weight of 444.53 g/mol, XLogP of 2.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid is sourced from PubChem (CID 10789451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).