ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C15H29N3O5 — CID 20593462

IUPACethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(CCCC/N=C(\C)NO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O5/c1-6-22-13(19)12(17-14(20)23-15(3,4)5)9-7-8-10-16-11(2)18-21/h12,21H,6-10H2,1-5H3,(H,16,18)(H,17,20)
InChIKeyOQYVNNGHYJQFLI-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.01
Rot. Bonds8

About ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 20593462) has the molecular formula C15H29N3O5 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID20593462
Molecular FormulaC15H29N3O5
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC Nameethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(CCCC/N=C(\C)NO)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O5/c1-6-22-13(19)12(17-14(20)23-15(3,4)5)9-7-8-10-16-11(2)18-21/h12,21H,6-10H2,1-5H3,(H,16,18)(H,17,20)
InChIKeyOQYVNNGHYJQFLI-UHFFFAOYSA-N
XLogP2.01
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.01
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

tert-butyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 91170836
ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 20593453
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 19930840
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54526921
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 59070616
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 20593462) is ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)C(CCCC/N=C(\C)NO)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is OQYVNNGHYJQFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5/c1-6-22-13(19)12(17-14(20)23-15(3,4)5)9-7-8-10-16-11(2)18-21/h12,21H,6-10H2,1-5H3,(H,16,18)(H,17,20).
What are the key properties of ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 331.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 20593462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).