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

C19H34N4O7 — CID 10646299

IUPAC2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N4O7/c1-18(2,3)29-16(27)22-15(23-17(28)30-19(4,5)6)21-12-10-8-7-9-11-20-13(24)14(25)26/h7-12H2,1-6H3,(H,20,24)(H,25,26)(H2,21,22,23,27,28)
InChIKeyBLRNARNIQUPJQR-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.15
Rot. Bonds7

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

2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid (PubChem CID 10646299) has the molecular formula C19H34N4O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid
PubChem CID10646299
Molecular FormulaC19H34N4O7
Molecular Weight430.50 g/mol
Exact Mass430.24
IUPAC Name2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H34N4O7/c1-18(2,3)29-16(27)22-15(23-17(28)30-19(4,5)6)21-12-10-8-7-9-11-20-13(24)14(25)26/h7-12H2,1-6H3,(H,20,24)(H,25,26)(H2,21,22,23,27,28)
InChIKeyBLRNARNIQUPJQR-UHFFFAOYSA-N
XLogP2.15
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid?
The IUPAC name of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid (CID 10646299) is 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid?
The InChIKey is BLRNARNIQUPJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7/c1-18(2,3)29-16(27)22-15(23-17(28)30-19(4,5)6)21-12-10-8-7-9-11-20-13(24)14(25)26/h7-12H2,1-6H3,(H,20,24)(H,25,26)(H2,21,22,23,27,28).
What are the key properties of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid?
2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid has a molecular weight of 430.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetic acid is sourced from PubChem (CID 10646299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).