propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate

C9H18N2O4 — CID 166650852

IUPACpropylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate
SMILESCCCNOC(=O)CCNCC(=O)OC
InChIInChI=1S/C9H18N2O4/c1-3-5-11-15-8(12)4-6-10-7-9(13)14-2/h10-11H,3-7H2,1-2H3
InChIKeySSGDFVXIIZWKQW-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.40
Rot. Bonds8

About propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate

propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate (PubChem CID 166650852) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate.

Molecular Properties

Compound Namepropylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate
PubChem CID166650852
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Namepropylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate
SMILESCCCNOC(=O)CCNCC(=O)OC
InChIInChI=1S/C9H18N2O4/c1-3-5-11-15-8(12)4-6-10-7-9(13)14-2/h10-11H,3-7H2,1-2H3
InChIKeySSGDFVXIIZWKQW-UHFFFAOYSA-N
XLogP-0.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propylamino pentanoate;hydrochloride
CID 175097669
methyl 2-(hexylamino)acetate;hydrochloride
CID 141426324
methyl 3-(2-methylidenebutylamino)propanoate
CID 66045929
ethane;methyl 2-(2-hydroxyethylamino)acetate
CID 178001522
methyl 2-(2-propylsulfonylethylamino)acetate
CID 106722896
methyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 22364296
(hexylamino) octanoate
CID 174754807
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
bis(butylamino) propanedioate
CID 175326420
methyl 3-[[2-(carbamoylamino)-2-oxoethyl]amino]propanoate
CID 60661713

Frequently Asked Questions

What is the IUPAC name of propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate?
The IUPAC name of propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate (CID 166650852) is propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate.
What is the SMILES notation for propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate?
The canonical SMILES for propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate is CCCNOC(=O)CCNCC(=O)OC.
What is the InChIKey of propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate?
The InChIKey is SSGDFVXIIZWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-5-11-15-8(12)4-6-10-7-9(13)14-2/h10-11H,3-7H2,1-2H3.
What are the key properties of propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate?
propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate has a molecular weight of 218.25 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propylamino 3-[(2-methoxy-2-oxoethyl)amino]propanoate is sourced from PubChem (CID 166650852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).