acetic acid;2-(dimethylamino)propanoic acid;guanidine

C8H20N4O4 — CID 159632012

IUPACacetic acid;2-(dimethylamino)propanoic acid;guanidine
SMILESCC(=O)O.CC(C(=O)O)N(C)C.[H]N=C(N)N
InChIInChI=1S/C5H11NO2.C2H4O2.CH5N3/c1-4(5(7)8)6(2)3;1-2(3)4;2-1(3)4/h4H,1-3H3,(H,7,8);1H3,(H,3,4);(H5,2,3,4)
InChIKeyLTCONFWJYQYKGX-UHFFFAOYSA-N
MW236.27 g/mol
LogP-1.05
Rot. Bonds2

About acetic acid;2-(dimethylamino)propanoic acid;guanidine

acetic acid;2-(dimethylamino)propanoic acid;guanidine (PubChem CID 159632012) has the molecular formula C8H20N4O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is acetic acid;2-(dimethylamino)propanoic acid;guanidine.

Molecular Properties

Compound Nameacetic acid;2-(dimethylamino)propanoic acid;guanidine
PubChem CID159632012
Molecular FormulaC8H20N4O4
Molecular Weight236.27 g/mol
Exact Mass236.15
IUPAC Nameacetic acid;2-(dimethylamino)propanoic acid;guanidine
SMILESCC(=O)O.CC(C(=O)O)N(C)C.[H]N=C(N)N
InChIInChI=1S/C5H11NO2.C2H4O2.CH5N3/c1-4(5(7)8)6(2)3;1-2(3)4;2-1(3)4/h4H,1-3H3,(H,7,8);1H3,(H,3,4);(H5,2,3,4)
InChIKeyLTCONFWJYQYKGX-UHFFFAOYSA-N
XLogP-1.05
TPSA153.73 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(dimethylamino)propanoic acid;guanidine?
The IUPAC name of acetic acid;2-(dimethylamino)propanoic acid;guanidine (CID 159632012) is acetic acid;2-(dimethylamino)propanoic acid;guanidine.
What is the SMILES notation for acetic acid;2-(dimethylamino)propanoic acid;guanidine?
The canonical SMILES for acetic acid;2-(dimethylamino)propanoic acid;guanidine is CC(=O)O.CC(C(=O)O)N(C)C.[H]N=C(N)N.
What is the InChIKey of acetic acid;2-(dimethylamino)propanoic acid;guanidine?
The InChIKey is LTCONFWJYQYKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2H4O2.CH5N3/c1-4(5(7)8)6(2)3;1-2(3)4;2-1(3)4/h4H,1-3H3,(H,7,8);1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;2-(dimethylamino)propanoic acid;guanidine?
acetic acid;2-(dimethylamino)propanoic acid;guanidine has a molecular weight of 236.27 g/mol, XLogP of -1.05, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(dimethylamino)propanoic acid;guanidine is sourced from PubChem (CID 159632012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).