3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid

C10H18N2O3 — CID 43468324

IUPAC3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
SMILESC=CCNC(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C10H18N2O3/c1-4-5-11-8(13)6-12-9(7(2)3)10(14)15/h4,7,9,12H,1,5-6H2,2-3H3,(H,11,13)(H,14,15)
InChIKeyZWOHGOAYZXHURW-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.01
Rot. Bonds7

About 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid

3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid (PubChem CID 43468324) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
PubChem CID43468324
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid
SMILESC=CCNC(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C10H18N2O3/c1-4-5-11-8(13)6-12-9(7(2)3)10(14)15/h4,7,9,12H,1,5-6H2,2-3H3,(H,11,13)(H,14,15)
InChIKeyZWOHGOAYZXHURW-UHFFFAOYSA-N
XLogP-0.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid (CID 43468324) is 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid is C=CCNC(=O)CNC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
The InChIKey is ZWOHGOAYZXHURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-4-5-11-8(13)6-12-9(7(2)3)10(14)15/h4,7,9,12H,1,5-6H2,2-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid?
3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid has a molecular weight of 214.26 g/mol, XLogP of -0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 43468324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).