4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid

C21H38N4O8 — CID 10576480

IUPAC4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CC(O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O8/c1-20(2,3)32-18(30)24-17(25-19(31)33-21(4,5)6)23-12-10-8-7-9-11-22-15(27)13-14(26)16(28)29/h14,26H,7-13H2,1-6H3,(H,22,27)(H,28,29)(H2,23,24,25,30,31)
InChIKeyGOZVQVGOHCENCH-UHFFFAOYSA-N
MW474.56 g/mol
LogP1.90
Rot. Bonds10

About 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid

4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 10576480) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
PubChem CID10576480
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CC(O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O8/c1-20(2,3)32-18(30)24-17(25-19(31)33-21(4,5)6)23-12-10-8-7-9-11-22-15(27)13-14(26)16(28)29/h14,26H,7-13H2,1-6H3,(H,22,27)(H,28,29)(H2,23,24,25,30,31)
InChIKeyGOZVQVGOHCENCH-UHFFFAOYSA-N
XLogP1.90
TPSA175.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetate
CID 10813761
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
tert-butyl N-[4-[4-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoethyl]carbamoylamino]butylamino]butan-2-yl]carbamate
CID 54021204
tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10771241
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
CID 135325014
tert-butyl N-[4-[[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54405748
[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 135364247
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 157408081
tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid (CID 10576480) is 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)CC(O)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is GOZVQVGOHCENCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-20(2,3)32-18(30)24-17(25-19(31)33-21(4,5)6)23-12-10-8-7-9-11-22-15(27)13-14(26)16(28)29/h14,26H,7-13H2,1-6H3,(H,22,27)(H,28,29)(H2,23,24,25,30,31).
What are the key properties of 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid?
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 474.56 g/mol, XLogP of 1.90, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 10576480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).