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

C22H40N4O7 — CID 10600513

IUPAC2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O7/c1-8-15(17(28)29)16(27)23-13-11-9-10-12-14-24-18(25-19(30)32-21(2,3)4)26-20(31)33-22(5,6)7/h15H,8-14H2,1-7H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31)
InChIKeyPNXXZMNDDHWYBW-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.18
Rot. Bonds10

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

2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid (PubChem CID 10600513) has the molecular formula C22H40N4O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid
PubChem CID10600513
Molecular FormulaC22H40N4O7
Molecular Weight472.58 g/mol
Exact Mass472.29
IUPAC Name2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O7/c1-8-15(17(28)29)16(27)23-13-11-9-10-12-14-24-18(25-19(30)32-21(2,3)4)26-20(31)33-22(5,6)7/h15H,8-14H2,1-7H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31)
InChIKeyPNXXZMNDDHWYBW-UHFFFAOYSA-N
XLogP3.18
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.18
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'}

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Related Compounds

Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoate
CID 10553079
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
CID 10718882
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
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
3-[8-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoic acid
CID 88386074
Ethyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoate
CID 88424553
Ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate
CID 10529400
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-bis(hydroxymethyl)-3-oxopropanoate
CID 10530298
Ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethyl-3-oxopropanoate
CID 10577332
4-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-4-oxobutanoic acid
CID 10671574

Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid?
The IUPAC name of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid (CID 10600513) is 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid.
What is the SMILES notation for 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid?
The canonical SMILES for 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid is CCC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid?
The InChIKey is PNXXZMNDDHWYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O7/c1-8-15(17(28)29)16(27)23-13-11-9-10-12-14-24-18(25-19(30)32-21(2,3)4)26-20(31)33-22(5,6)7/h15H,8-14H2,1-7H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31).
What are the key properties of 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid?
2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid has a molecular weight of 472.58 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid is sourced from PubChem (CID 10600513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).