methyl 3-(2-aminopropylamino)propanoate

C7H16N2O2 — CID 54201167

IUPACmethyl 3-(2-aminopropylamino)propanoate
SMILESCOC(=O)CCNCC(C)N
InChIInChI=1S/C7H16N2O2/c1-6(8)5-9-4-3-7(10)11-2/h6,9H,3-5,8H2,1-2H3
InChIKeyPPISNPNXEUZWFP-UHFFFAOYSA-N
MW160.22 g/mol
LogP-0.51
Rot. Bonds5

About methyl 3-(2-aminopropylamino)propanoate

methyl 3-(2-aminopropylamino)propanoate (PubChem CID 54201167) has the molecular formula C7H16N2O2 and a molecular weight of 160.22 g/mol. Its IUPAC name is methyl 3-(2-aminopropylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-aminopropylamino)propanoate
PubChem CID54201167
Molecular FormulaC7H16N2O2
Molecular Weight160.22 g/mol
Exact Mass160.12
IUPAC Namemethyl 3-(2-aminopropylamino)propanoate
SMILESCOC(=O)CCNCC(C)N
InChIInChI=1S/C7H16N2O2/c1-6(8)5-9-4-3-7(10)11-2/h6,9H,3-5,8H2,1-2H3
InChIKeyPPISNPNXEUZWFP-UHFFFAOYSA-N
XLogP-0.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[(propan-2-yl)amino]propanoate
CID 12774812
Ethyl 3-((propan-2-yl)amino)propanoate
CID 12636111
(2S)-2-amino-3-(methylamino)propanoate
CID 126961151
Methyl N-ethyl-beta-alaninate
CID 76973
N-Cyclopropyl-beta-alanine methyl ester
CID 13041902
Ethyl 3-{methyl[2-(methylamino)ethyl]amino}propanoate
CID 64083333
Methyl 3-(3-methylpiperazin-1-yl)propanoate
CID 65449770
Methyl 3-(propylamino)propanoate
CID 10630640
Methyl 3-[2-[(3-methoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 12057948
Methyl 3-(piperazin-1-yl)propanoate
CID 15343154
Methyl 2-amino-3-(dimethylamino)propanoate
CID 21896794
Ethyl 3-[2-[(3-ethoxy-3-oxopropyl)amino]ethylamino]propanoate
CID 12057950

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopropylamino)propanoate?
The IUPAC name of methyl 3-(2-aminopropylamino)propanoate (CID 54201167) is methyl 3-(2-aminopropylamino)propanoate.
What is the SMILES notation for methyl 3-(2-aminopropylamino)propanoate?
The canonical SMILES for methyl 3-(2-aminopropylamino)propanoate is COC(=O)CCNCC(C)N.
What is the InChIKey of methyl 3-(2-aminopropylamino)propanoate?
The InChIKey is PPISNPNXEUZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2/c1-6(8)5-9-4-3-7(10)11-2/h6,9H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-(2-aminopropylamino)propanoate?
methyl 3-(2-aminopropylamino)propanoate has a molecular weight of 160.22 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopropylamino)propanoate is sourced from PubChem (CID 54201167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).