4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid

C17H30N4O7 — CID 135019418

IUPAC4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O7/c1-16(2,3)27-14(25)20-13(21-15(26)28-17(4,5)6)19-10-9-18-11(22)7-8-12(23)24/h7-10H2,1-6H3,(H,18,22)(H,23,24)(H2,19,20,21,25,26)
InChIKeyAUHNNEVEVBJBSS-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.37
Rot. Bonds6

About 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid

4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid (PubChem CID 135019418) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid
PubChem CID135019418
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O7/c1-16(2,3)27-14(25)20-13(21-15(26)28-17(4,5)6)19-10-9-18-11(22)7-8-12(23)24/h7-10H2,1-6H3,(H,18,22)(H,23,24)(H2,19,20,21,25,26)
InChIKeyAUHNNEVEVBJBSS-UHFFFAOYSA-N
XLogP1.37
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid (CID 135019418) is 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(=NCCNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid?
The InChIKey is AUHNNEVEVBJBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-16(2,3)27-14(25)20-13(21-15(26)28-17(4,5)6)19-10-9-18-11(22)7-8-12(23)24/h7-10H2,1-6H3,(H,18,22)(H,23,24)(H2,19,20,21,25,26).
What are the key properties of 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid?
4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid has a molecular weight of 402.45 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 135019418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).