2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid

C9H15N3O4 — CID 43466816

IUPAC2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid
SMILESC=CCNC(=O)NC(=O)CNC(C)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-3-4-10-9(16)12-7(13)5-11-6(2)8(14)15/h3,6,11H,1,4-5H2,2H3,(H,14,15)(H2,10,12,13,16)
InChIKeyYTOCZKXQSYCJSQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.94
Rot. Bonds6

About 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid

2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid (PubChem CID 43466816) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid
PubChem CID43466816
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid
SMILESC=CCNC(=O)NC(=O)CNC(C)C(=O)O
InChIInChI=1S/C9H15N3O4/c1-3-4-10-9(16)12-7(13)5-11-6(2)8(14)15/h3,6,11H,1,4-5H2,2H3,(H,14,15)(H2,10,12,13,16)
InChIKeyYTOCZKXQSYCJSQ-UHFFFAOYSA-N
XLogP-0.94
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 83194745
(2S)-2-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]propanoic acid
CID 83193774
2-(1-hydroxypropan-2-ylsulfanyl)-N-(prop-2-enylcarbamoyl)acetamide
CID 115659453
N-(prop-2-enylcarbamoyl)but-3-enamide
CID 87949156
(2S)-2-[[2-(cyclopropylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83194919
2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide
CID 97333693
(2R)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83194615
(2S)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83192651
(2S)-2-[[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83195218
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2R)-2-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 79278714
2-[3-hydroxybutyl(methyl)amino]-N-(prop-2-enylcarbamoyl)acetamide
CID 113246213

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid (CID 43466816) is 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid is C=CCNC(=O)NC(=O)CNC(C)C(=O)O.
What is the InChIKey of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid?
The InChIKey is YTOCZKXQSYCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-3-4-10-9(16)12-7(13)5-11-6(2)8(14)15/h3,6,11H,1,4-5H2,2H3,(H,14,15)(H2,10,12,13,16).
What are the key properties of 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid?
2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid has a molecular weight of 229.24 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 43466816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).