(prop-1-en-2-ylamino) propanoate

C6H11NO2 — CID 57193180

IUPAC(prop-1-en-2-ylamino) propanoate
SMILESC=C(C)NOC(=O)CC
InChIInChI=1S/C6H11NO2/c1-4-6(8)9-7-5(2)3/h7H,2,4H2,1,3H3
InChIKeyKVEWRRLMDOEXIA-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.98
Rot. Bonds3

About (prop-1-en-2-ylamino) propanoate

(prop-1-en-2-ylamino) propanoate (PubChem CID 57193180) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (prop-1-en-2-ylamino) propanoate.

Molecular Properties

Compound Name(prop-1-en-2-ylamino) propanoate
PubChem CID57193180
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(prop-1-en-2-ylamino) propanoate
SMILESC=C(C)NOC(=O)CC
InChIInChI=1S/C6H11NO2/c1-4-6(8)9-7-5(2)3/h7H,2,4H2,1,3H3
InChIKeyKVEWRRLMDOEXIA-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-2-hydroxypropanoyl]amino] propanoate
CID 176961692
(2-aminopropanoylamino) propanoate
CID 146291069
disodium;hydride;(propanoyloxyamino) propanoate
CID 175458235
[(2-methylpropan-2-yl)oxycarbonylamino] propanoate;hydrochloride
CID 23087927
(hydrazinylsulfanylcarbothioylamino) propanoate
CID 175120973
(phosphorosoamino) propanoate
CID 134211328
(2-ethylhydrazinyl) propanoate
CID 140581443
propanoyl (113C)propanoate
CID 91179573
formaldehyde;methyl 2-methylprop-2-enoate;methyl propanoate;hydrate
CID 20535483
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
propan-2-one;prop-2-enyl propanoate
CID 174904905

Frequently Asked Questions

What is the IUPAC name of (prop-1-en-2-ylamino) propanoate?
The IUPAC name of (prop-1-en-2-ylamino) propanoate (CID 57193180) is (prop-1-en-2-ylamino) propanoate.
What is the SMILES notation for (prop-1-en-2-ylamino) propanoate?
The canonical SMILES for (prop-1-en-2-ylamino) propanoate is C=C(C)NOC(=O)CC.
What is the InChIKey of (prop-1-en-2-ylamino) propanoate?
The InChIKey is KVEWRRLMDOEXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-4-6(8)9-7-5(2)3/h7H,2,4H2,1,3H3.
What are the key properties of (prop-1-en-2-ylamino) propanoate?
(prop-1-en-2-ylamino) propanoate has a molecular weight of 129.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-1-en-2-ylamino) propanoate is sourced from PubChem (CID 57193180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).