2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid

C6H13N3O2 — CID 145181613

IUPAC2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid
SMILESC/N=C(\N)N(C)C(C)C(=O)O
InChIInChI=1S/C6H13N3O2/c1-4(5(10)11)9(3)6(7)8-2/h4H,1-3H3,(H2,7,8)(H,10,11)
InChIKeyPAZCQAOILQLDAV-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.66
Rot. Bonds2

About 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid

2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid (PubChem CID 145181613) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid
PubChem CID145181613
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid
SMILESC/N=C(\N)N(C)C(C)C(=O)O
InChIInChI=1S/C6H13N3O2/c1-4(5(10)11)9(3)6(7)8-2/h4H,1-3H3,(H2,7,8)(H,10,11)
InChIKeyPAZCQAOILQLDAV-UHFFFAOYSA-N
XLogP-0.66
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2S)-2-[carbamoyl(methyl)amino]propanoic acid
CID 94520574
[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium
CID 173300431
2-[2-aminopropanoyl(methyl)amino]propanoic acid
CID 62637086
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
2-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 55096778
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
2-[ethanimidoyl(methyl)amino]propanoic acid
CID 59020920
acetic acid;2-(dimethylamino)propanoic acid;guanidine
CID 159632012
2-[methyl(propan-2-yloxycarbonyl)amino]propanoic acid
CID 62627138
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
CID 121390047
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
(2S)-2-[but-2-ynoyl(methyl)amino]propanoic acid
CID 127019319

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid (CID 145181613) is 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid is C/N=C(\N)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid?
The InChIKey is PAZCQAOILQLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-4(5(10)11)9(3)6(7)8-2/h4H,1-3H3,(H2,7,8)(H,10,11).
What are the key properties of 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid?
2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid has a molecular weight of 159.19 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(N'-methylcarbamimidoyl)amino]propanoic acid is sourced from PubChem (CID 145181613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).