propan-2-yl 3-(2-aminopropylamino)propanoate

C9H20N2O2 — CID 54006128

IUPACpropan-2-yl 3-(2-aminopropylamino)propanoate
SMILESCC(N)CNCCC(=O)OC(C)C
InChIInChI=1S/C9H20N2O2/c1-7(2)13-9(12)4-5-11-6-8(3)10/h7-8,11H,4-6,10H2,1-3H3
InChIKeyKOZPLUNKRAEHQY-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.26
Rot. Bonds6

About propan-2-yl 3-(2-aminopropylamino)propanoate

propan-2-yl 3-(2-aminopropylamino)propanoate (PubChem CID 54006128) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is propan-2-yl 3-(2-aminopropylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-aminopropylamino)propanoate
PubChem CID54006128
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namepropan-2-yl 3-(2-aminopropylamino)propanoate
SMILESCC(N)CNCCC(=O)OC(C)C
InChIInChI=1S/C9H20N2O2/c1-7(2)13-9(12)4-5-11-6-8(3)10/h7-8,11H,4-6,10H2,1-3H3
InChIKeyKOZPLUNKRAEHQY-UHFFFAOYSA-N
XLogP0.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.26
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 2-(2-aminopropylamino)acetate
CID 54010376
propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate
CID 173440432
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
propan-2-yl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551228
(2S)-1-N-[2-[2-[[(2S)-2-aminopropyl]amino]ethoxy]ethyl]propane-1,2-diamine
CID 11806174
2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid
CID 103245375
propan-2-yl 3-[[2-amino-2-(oxan-4-yl)acetyl]amino]propanoate
CID 120784836
(3S)-3-amino-4-oxo-4-[(4-oxo-4-propan-2-yloxybutyl)amino]butanoic acid
CID 88681060
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
CID 176847229
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-aminopropylamino)propanoate?
The IUPAC name of propan-2-yl 3-(2-aminopropylamino)propanoate (CID 54006128) is propan-2-yl 3-(2-aminopropylamino)propanoate.
What is the SMILES notation for propan-2-yl 3-(2-aminopropylamino)propanoate?
The canonical SMILES for propan-2-yl 3-(2-aminopropylamino)propanoate is CC(N)CNCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(2-aminopropylamino)propanoate?
The InChIKey is KOZPLUNKRAEHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-7(2)13-9(12)4-5-11-6-8(3)10/h7-8,11H,4-6,10H2,1-3H3.
What are the key properties of propan-2-yl 3-(2-aminopropylamino)propanoate?
propan-2-yl 3-(2-aminopropylamino)propanoate has a molecular weight of 188.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-aminopropylamino)propanoate is sourced from PubChem (CID 54006128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).