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

C20H36N4O8 — CID 10623839

IUPAC3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N4O8/c1-19(2,3)31-17(29)23-16(24-18(30)32-20(4,5)6)22-12-10-8-7-9-11-21-14(26)13(25)15(27)28/h13,25H,7-12H2,1-6H3,(H,21,26)(H,27,28)(H2,22,23,24,29,30)
InChIKeyOOZLLQJTRKIIMU-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.51
Rot. Bonds9

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

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid (PubChem CID 10623839) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid
PubChem CID10623839
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N4O8/c1-19(2,3)31-17(29)23-16(24-18(30)32-20(4,5)6)22-12-10-8-7-9-11-21-14(26)13(25)15(27)28/h13,25H,7-12H2,1-6H3,(H,21,26)(H,27,28)(H2,22,23,24,29,30)
InChIKeyOOZLLQJTRKIIMU-UHFFFAOYSA-N
XLogP1.51
TPSA175.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.51
H-Bond Donors ≤ 55
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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Related Compounds

3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 10528514
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10789451
3-[4-[[3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000056
3-[4-[[3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000124
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043078
3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-3-oxopropanoic acid
CID 19043090
3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoic acid
CID 19043136
[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043146
3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoic acid
CID 19043163
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043171
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 53695075
tert-butyl N-[4-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butylamino]butan-2-yl]carbamate
CID 53920507

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid?
The IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid (CID 10623839) is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid?
The canonical SMILES for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(O)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid?
The InChIKey is OOZLLQJTRKIIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-19(2,3)31-17(29)23-16(24-18(30)32-20(4,5)6)22-12-10-8-7-9-11-21-14(26)13(25)15(27)28/h13,25H,7-12H2,1-6H3,(H,21,26)(H,27,28)(H2,22,23,24,29,30).
What are the key properties of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid?
3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-3-oxopropanoic acid has a molecular weight of 460.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 5 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-hydroxy-3-oxopropanoic acid is sourced from PubChem (CID 10623839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).