3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H17N3O4 — CID 76978642

IUPAC3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)NC(=O)CNC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C14H17N3O4/c1-9(2)17-12(18)8-16-14(21)11-5-3-10(7-15-11)4-6-13(19)20/h3-7,9H,8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyQBHIVNULVAGQMG-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.43
Rot. Bonds6

About 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978642) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76978642
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)NC(=O)CNC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C14H17N3O4/c1-9(2)17-12(18)8-16-14(21)11-5-3-10(7-15-11)4-6-13(19)20/h3-7,9H,8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyQBHIVNULVAGQMG-UHFFFAOYSA-N
XLogP0.43
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76978642) is 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid is CC(C)NC(=O)CNC(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QBHIVNULVAGQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(2)17-12(18)8-16-14(21)11-5-3-10(7-15-11)4-6-13(19)20/h3-7,9H,8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).