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

C20H35FN4O7 — CID 10718882

IUPAC3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(F)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H35FN4O7/c1-19(2,3)31-17(29)24-16(25-18(30)32-20(4,5)6)23-12-10-8-7-9-11-22-14(26)13(21)15(27)28/h13H,7-12H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeyCITUCKNJJGSZBB-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.49
Rot. Bonds9

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

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid (PubChem CID 10718882) has the molecular formula C20H35FN4O7 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
PubChem CID10718882
Molecular FormulaC20H35FN4O7
Molecular Weight462.52 g/mol
Exact Mass462.25
IUPAC Name3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(F)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H35FN4O7/c1-19(2,3)31-17(29)24-16(25-18(30)32-20(4,5)6)23-12-10-8-7-9-11-22-14(26)13(21)15(27)28/h13H,7-12H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeyCITUCKNJJGSZBB-UHFFFAOYSA-N
XLogP2.49
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.49
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000087
3-[4-[[3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-fluoro-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
CID 19000119
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043094
[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043117
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 54018841
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoate
CID 10553079
tert-butyl N-[3-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoyl]amino]butylamino]propyl]carbamate
CID 10556561
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10789451
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043082
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]-3-oxopropanoic acid
CID 19043150

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid?
The IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid (CID 10718882) is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid?
The canonical SMILES for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(F)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-fluoro-3-oxopropanoic acid?
The InChIKey is CITUCKNJJGSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN4O7/c1-19(2,3)31-17(29)24-16(25-18(30)32-20(4,5)6)23-12-10-8-7-9-11-22-14(26)13(21)15(27)28/h13H,7-12H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30).
What are the key properties of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid?
3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid has a molecular weight of 462.52 g/mol, XLogP of 2.49, 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]-2-fluoro-3-oxopropanoic acid is sourced from PubChem (CID 10718882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).