3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate

C9H19N3O2 — CID 163374484

IUPAC3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCC(C)C
InChIInChI=1S/C9H19N3O2/c1-7(2)4-5-14-8(13)6-12(3)9(10)11/h7H,4-6H2,1-3H3,(H3,10,11)
InChIKeyCGEBWOCVSBELMI-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.40
Rot. Bonds5

About 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate

3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 163374484) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID163374484
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCC(C)C
InChIInChI=1S/C9H19N3O2/c1-7(2)4-5-14-8(13)6-12(3)9(10)11/h7H,4-6H2,1-3H3,(H3,10,11)
InChIKeyCGEBWOCVSBELMI-UHFFFAOYSA-N
XLogP0.40
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate
CID 144761289
3-methylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863232
[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 168759070
methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
CID 123444259
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158592971
[2-[carbamimidoyl(methyl)amino]acetyl]oxyphosphonamidic acid
CID 130231779
disodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate
CID 174547167
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;hexahydrate
CID 174834401
sodium;hydride;phosphono 2-[carbamimidoyl(methyl)amino]acetate;dihydrate
CID 174834558

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate (CID 163374484) is 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is CGEBWOCVSBELMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(2)4-5-14-8(13)6-12(3)9(10)11/h7H,4-6H2,1-3H3,(H3,10,11).
What are the key properties of 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate?
3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 201.27 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 163374484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).