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

C17H31N3O6 — CID 59630575

IUPAC6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-16(2,3)25-14(23)19-13(20-15(24)26-17(4,5)6)18-11-9-7-8-10-12(21)22/h7-11H2,1-6H3,(H,21,22)(H2,18,19,20,23,24)
InChIKeySJUBEIUCRUAHTK-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.04
Rot. Bonds6

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

6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid (PubChem CID 59630575) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid.

Molecular Properties

Compound Name6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
PubChem CID59630575
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Name6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-16(2,3)25-14(23)19-13(20-15(24)26-17(4,5)6)18-11-9-7-8-10-12(21)22/h7-11H2,1-6H3,(H,21,22)(H2,18,19,20,23,24)
InChIKeySJUBEIUCRUAHTK-UHFFFAOYSA-N
XLogP3.04
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
CID 135325014
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[N-(5-hydroxyhex-5-enyl)-C-methylcarbonimidoyl]carbamate
CID 170759640
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
CID 10576480
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetate
CID 10813761
(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-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
CID 155326284
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413

Frequently Asked Questions

What is the IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid?
The IUPAC name of 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid (CID 59630575) is 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid.
What is the SMILES notation for 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid?
The canonical SMILES for 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid?
The InChIKey is SJUBEIUCRUAHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-16(2,3)25-14(23)19-13(20-15(24)26-17(4,5)6)18-11-9-7-8-10-12(21)22/h7-11H2,1-6H3,(H,21,22)(H2,18,19,20,23,24).
What are the key properties of 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid?
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid is sourced from PubChem (CID 59630575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).