ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate

C8H16N4O2 — CID 141469692

IUPACethyl 5-amino-2-carbamimidoyl-5-iminopentanoate
SMILES[H]/N=C(\N)CCC(C(=O)OCC)/C(N)=N/[H]
InChIInChI=1S/C8H16N4O2/c1-2-14-8(13)5(7(11)12)3-4-6(9)10/h5H,2-4H2,1H3,(H3,9,10)(H3,11,12)
InChIKeyKFIVRZDAJXCCJW-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.18
Rot. Bonds6

About ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate

ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate (PubChem CID 141469692) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate.

Molecular Properties

Compound Nameethyl 5-amino-2-carbamimidoyl-5-iminopentanoate
PubChem CID141469692
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Nameethyl 5-amino-2-carbamimidoyl-5-iminopentanoate
SMILES[H]/N=C(\N)CCC(C(=O)OCC)/C(N)=N/[H]
InChIInChI=1S/C8H16N4O2/c1-2-14-8(13)5(7(11)12)3-4-6(9)10/h5H,2-4H2,1H3,(H3,9,10)(H3,11,12)
InChIKeyKFIVRZDAJXCCJW-UHFFFAOYSA-N
XLogP-0.18
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate
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Ethyl 2-carbamimidoyl-4-cyanobutanoate
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Methyl 5-amino-5-imino-4-methylpentanoate
CID 174577473
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate?
The IUPAC name of ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate (CID 141469692) is ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate.
What is the SMILES notation for ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate?
The canonical SMILES for ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate is [H]/N=C(\N)CCC(C(=O)OCC)/C(N)=N/[H].
What is the InChIKey of ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate?
The InChIKey is KFIVRZDAJXCCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c1-2-14-8(13)5(7(11)12)3-4-6(9)10/h5H,2-4H2,1H3,(H3,9,10)(H3,11,12).
What are the key properties of ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate?
ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate has a molecular weight of 200.24 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-carbamimidoyl-5-iminopentanoate is sourced from PubChem (CID 141469692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).