propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate

C9H18N2O2 — CID 173440432

IUPACpropan-2-yl 3-(2-aminoprop-1-enylamino)propanoate
SMILESCC(N)=CNCCC(=O)OC(C)C
InChIInChI=1S/C9H18N2O2/c1-7(2)13-9(12)4-5-11-6-8(3)10/h6-7,11H,4-5,10H2,1-3H3
InChIKeyWLZGKWLMBONURK-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.74
Rot. Bonds5

About propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate

propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate (PubChem CID 173440432) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-aminoprop-1-enylamino)propanoate
PubChem CID173440432
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namepropan-2-yl 3-(2-aminoprop-1-enylamino)propanoate
SMILESCC(N)=CNCCC(=O)OC(C)C
InChIInChI=1S/C9H18N2O2/c1-7(2)13-9(12)4-5-11-6-8(3)10/h6-7,11H,4-5,10H2,1-3H3
InChIKeyWLZGKWLMBONURK-UHFFFAOYSA-N
XLogP0.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.74
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

propan-2-yl 3-(2-aminopropylamino)propanoate
CID 54006128
[2-oxo-2-[3-oxo-3-[(3-oxo-3-propan-2-yloxypropyl)amino]propoxy]ethylidene]cobalt
CID 173495817
propan-2-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 112723780
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
propan-2-one;propan-2-yl propanoate
CID 161266557
propan-2-yl 3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037123
propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl 2-methoxycarbonyloxyacetate
CID 139642714
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate?
The IUPAC name of propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate (CID 173440432) is propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate.
What is the SMILES notation for propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate?
The canonical SMILES for propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate is CC(N)=CNCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate?
The InChIKey is WLZGKWLMBONURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(2)13-9(12)4-5-11-6-8(3)10/h6-7,11H,4-5,10H2,1-3H3.
What are the key properties of propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate?
propan-2-yl 3-(2-aminoprop-1-enylamino)propanoate has a molecular weight of 186.25 g/mol, XLogP of 0.74, 5 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-aminoprop-1-enylamino)propanoate is sourced from PubChem (CID 173440432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).