4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid

C13H23N3O4 — CID 178094283

IUPAC4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
SMILESC=C(C)CNC(=O)C(CC(=O)O)NC(=O)CNC(C)C
InChIInChI=1S/C13H23N3O4/c1-8(2)6-15-13(20)10(5-12(18)19)16-11(17)7-14-9(3)4/h9-10,14H,1,5-7H2,2-4H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyJPDYAFLWCDTDOZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.36
Rot. Bonds9

About 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid

4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid (PubChem CID 178094283) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
PubChem CID178094283
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
SMILESC=C(C)CNC(=O)C(CC(=O)O)NC(=O)CNC(C)C
InChIInChI=1S/C13H23N3O4/c1-8(2)6-15-13(20)10(5-12(18)19)16-11(17)7-14-9(3)4/h9-10,14H,1,5-7H2,2-4H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyJPDYAFLWCDTDOZ-UHFFFAOYSA-N
XLogP-0.36
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
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 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The IUPAC name of 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid (CID 178094283) is 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The canonical SMILES for 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid is C=C(C)CNC(=O)C(CC(=O)O)NC(=O)CNC(C)C.
What is the InChIKey of 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
The InChIKey is JPDYAFLWCDTDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)6-15-13(20)10(5-12(18)19)16-11(17)7-14-9(3)4/h9-10,14H,1,5-7H2,2-4H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid?
4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylamino)-4-oxo-3-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 178094283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).