2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid

C10H16N2O4 — CID 87157240

IUPAC2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid
SMILESC=CC(=O)NCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-8(13)11-5-12-9(14)6(2)7(3)10(15)16/h4,6-7H,1,5H2,2-3H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyIGUVAPZULHJGDD-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.28
Rot. Bonds6

About 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid

2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid (PubChem CID 87157240) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid
PubChem CID87157240
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid
SMILESC=CC(=O)NCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-8(13)11-5-12-9(14)6(2)7(3)10(15)16/h4,6-7H,1,5H2,2-3H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyIGUVAPZULHJGDD-UHFFFAOYSA-N
XLogP-0.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid (CID 87157240) is 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid is C=CC(=O)NCNC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid?
The InChIKey is IGUVAPZULHJGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-4-8(13)11-5-12-9(14)6(2)7(3)10(15)16/h4,6-7H,1,5H2,2-3H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid?
2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid is sourced from PubChem (CID 87157240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).