3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid

C15H21N3O5 — CID 9397894

IUPAC3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid
SMILESC/C(=N/NC(=O)C(=O)NC(C)C)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C15H21N3O5/c1-8(2)16-14(21)15(22)18-17-9(3)12-7-11(23-10(12)4)5-6-13(19)20/h7-8H,5-6H2,1-4H3,(H,16,21)(H,18,22)(H,19,20)/b17-9-
InChIKeyBLOWCEUIFVCVHA-MFOYZWKCSA-N
MW323.35 g/mol
LogP0.97
Rot. Bonds6

About 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid

3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid (PubChem CID 9397894) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid
PubChem CID9397894
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid
SMILESC/C(=N/NC(=O)C(=O)NC(C)C)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C15H21N3O5/c1-8(2)16-14(21)15(22)18-17-9(3)12-7-11(23-10(12)4)5-6-13(19)20/h7-8H,5-6H2,1-4H3,(H,16,21)(H,18,22)(H,19,20)/b17-9-
InChIKeyBLOWCEUIFVCVHA-MFOYZWKCSA-N
XLogP0.97
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid (CID 9397894) is 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid is C/C(=N/NC(=O)C(=O)NC(C)C)c1cc(CCC(=O)O)oc1C.
What is the InChIKey of 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid?
The InChIKey is BLOWCEUIFVCVHA-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-8(2)16-14(21)15(22)18-17-9(3)12-7-11(23-10(12)4)5-6-13(19)20/h7-8H,5-6H2,1-4H3,(H,16,21)(H,18,22)(H,19,20)/b17-9-.
What are the key properties of 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid?
3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 9397894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).