butylamino propanoate;carbonocyanidic acid

C9H16N2O4 — CID 118952804

IUPACbutylamino propanoate;carbonocyanidic acid
SMILESCCCCNOC(=O)CC.N#CC(=O)O
InChIInChI=1S/C7H15NO2.C2HNO2/c1-3-5-6-8-10-7(9)4-2;3-1-2(4)5/h8H,3-6H2,1-2H3;(H,4,5)
InChIKeyFSUWUPHHQKJZFK-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.84
Rot. Bonds5

About butylamino propanoate;carbonocyanidic acid

butylamino propanoate;carbonocyanidic acid (PubChem CID 118952804) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is butylamino propanoate;carbonocyanidic acid.

Molecular Properties

Compound Namebutylamino propanoate;carbonocyanidic acid
PubChem CID118952804
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Namebutylamino propanoate;carbonocyanidic acid
SMILESCCCCNOC(=O)CC.N#CC(=O)O
InChIInChI=1S/C7H15NO2.C2HNO2/c1-3-5-6-8-10-7(9)4-2;3-1-2(4)5/h8H,3-6H2,1-2H3;(H,4,5)
InChIKeyFSUWUPHHQKJZFK-UHFFFAOYSA-N
XLogP0.84
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butylamino propanoate;carbonocyanidic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(butylamino) propanedioate
CID 175326420
butylamino 4-iodobut-3-ynoate
CID 174857899
(hexylamino) octanoate
CID 174754807
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
propylamino pentanoate;hydrochloride
CID 175097669
(pentylamino) acetate
CID 87721742
butylamino 2-methylprop-2-enoate;silver
CID 175085641
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
acetic acid;carbonocyanidic acid
CID 87059640
1-butyl-3-cyanourea
CID 115571493
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078

Frequently Asked Questions

What is the IUPAC name of butylamino propanoate;carbonocyanidic acid?
The IUPAC name of butylamino propanoate;carbonocyanidic acid (CID 118952804) is butylamino propanoate;carbonocyanidic acid.
What is the SMILES notation for butylamino propanoate;carbonocyanidic acid?
The canonical SMILES for butylamino propanoate;carbonocyanidic acid is CCCCNOC(=O)CC.N#CC(=O)O.
What is the InChIKey of butylamino propanoate;carbonocyanidic acid?
The InChIKey is FSUWUPHHQKJZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C2HNO2/c1-3-5-6-8-10-7(9)4-2;3-1-2(4)5/h8H,3-6H2,1-2H3;(H,4,5).
What are the key properties of butylamino propanoate;carbonocyanidic acid?
butylamino propanoate;carbonocyanidic acid has a molecular weight of 216.24 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylamino propanoate;carbonocyanidic acid is sourced from PubChem (CID 118952804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).