methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate

C12H25N3O2S — CID 111610006

IUPACmethyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(C)(C)SC
InChIInChI=1S/C12H25N3O2S/c1-9(10(16)17-5)7-14-11(13-4)15-8-12(2,3)18-6/h9H,7-8H2,1-6H3,(H2,13,14,15)
InChIKeyRKAZTLSSPBCBCM-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.10
Rot. Bonds6

About methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate

methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate (PubChem CID 111610006) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate
PubChem CID111610006
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC(C)(C)SC
InChIInChI=1S/C12H25N3O2S/c1-9(10(16)17-5)7-14-11(13-4)15-8-12(2,3)18-6/h9H,7-8H2,1-6H3,(H2,13,14,15)
InChIKeyRKAZTLSSPBCBCM-UHFFFAOYSA-N
XLogP1.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
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

methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanoate
CID 111321504
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
1-amino-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 104882473
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611958
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111611514
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610634
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610195
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609557
methyl 2-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111690238
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111609288
methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111245474

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate (CID 111610006) is methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate is C/N=C(\NCC(C)C(=O)OC)NCC(C)(C)SC.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate?
The InChIKey is RKAZTLSSPBCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-9(10(16)17-5)7-14-11(13-4)15-8-12(2,3)18-6/h9H,7-8H2,1-6H3,(H2,13,14,15).
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate?
methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate has a molecular weight of 275.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111610006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).