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

C9H15N3O4 — CID 43442699

IUPAC2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
SMILESC=CCNC(=O)NC(=O)CN(C)CC(=O)O
InChIInChI=1S/C9H15N3O4/c1-3-4-10-9(16)11-7(13)5-12(2)6-8(14)15/h3H,1,4-6H2,2H3,(H,14,15)(H2,10,11,13,16)
InChIKeyNJTHXHIZNHFQSA-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.99
Rot. Bonds6

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

2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid (PubChem CID 43442699) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
PubChem CID43442699
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid
SMILESC=CCNC(=O)NC(=O)CN(C)CC(=O)O
InChIInChI=1S/C9H15N3O4/c1-3-4-10-9(16)11-7(13)5-12(2)6-8(14)15/h3H,1,4-6H2,2H3,(H,14,15)(H2,10,11,13,16)
InChIKeyNJTHXHIZNHFQSA-UHFFFAOYSA-N
XLogP-0.99
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid (CID 43442699) is 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid is C=CCNC(=O)NC(=O)CN(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid?
The InChIKey is NJTHXHIZNHFQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-3-4-10-9(16)11-7(13)5-12(2)6-8(14)15/h3H,1,4-6H2,2H3,(H,14,15)(H2,10,11,13,16).
What are the key properties of 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid?
2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid has a molecular weight of 229.24 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 43442699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).