methyl 5-[carbamimidoyl(methyl)amino]pentanoate

C8H17N3O2 — CID 87620883

IUPACmethyl 5-[carbamimidoyl(methyl)amino]pentanoate
SMILES[H]/N=C(\N)N(C)CCCCC(=O)OC
InChIInChI=1S/C8H17N3O2/c1-11(8(9)10)6-4-3-5-7(12)13-2/h3-6H2,1-2H3,(H3,9,10)
InChIKeyFBCRVGUYUOJPCX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.15
Rot. Bonds5

About methyl 5-[carbamimidoyl(methyl)amino]pentanoate

methyl 5-[carbamimidoyl(methyl)amino]pentanoate (PubChem CID 87620883) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 5-[carbamimidoyl(methyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[carbamimidoyl(methyl)amino]pentanoate
PubChem CID87620883
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Namemethyl 5-[carbamimidoyl(methyl)amino]pentanoate
SMILES[H]/N=C(\N)N(C)CCCCC(=O)OC
InChIInChI=1S/C8H17N3O2/c1-11(8(9)10)6-4-3-5-7(12)13-2/h3-6H2,1-2H3,(H3,9,10)
InChIKeyFBCRVGUYUOJPCX-UHFFFAOYSA-N
XLogP0.15
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[carbamimidoyl(methyl)amino]butyl acetate
CID 54284937
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid
CID 131964074
methyl 4-[2-hydroxyethoxycarbonyl(methyl)amino]butanoate
CID 79345501
sodium;[2-[carbamimidoyl(methyl)amino]acetyl] dodecanoate;hydride
CID 174417342
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 5-[carbamimidoyl(methyl)amino]pentanoate?
The IUPAC name of methyl 5-[carbamimidoyl(methyl)amino]pentanoate (CID 87620883) is methyl 5-[carbamimidoyl(methyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[carbamimidoyl(methyl)amino]pentanoate?
The canonical SMILES for methyl 5-[carbamimidoyl(methyl)amino]pentanoate is [H]/N=C(\N)N(C)CCCCC(=O)OC.
What is the InChIKey of methyl 5-[carbamimidoyl(methyl)amino]pentanoate?
The InChIKey is FBCRVGUYUOJPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-11(8(9)10)6-4-3-5-7(12)13-2/h3-6H2,1-2H3,(H3,9,10).
What are the key properties of methyl 5-[carbamimidoyl(methyl)amino]pentanoate?
methyl 5-[carbamimidoyl(methyl)amino]pentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[carbamimidoyl(methyl)amino]pentanoate is sourced from PubChem (CID 87620883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).