4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid

C16H18N2O5 — CID 136556676

IUPAC4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid
SMILESC=C(C)CC(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O
InChIInChI=1S/C16H18N2O5/c1-8(2)7-12(16(21)22)18-15(20)10-5-4-6-11-13(10)23-9(3)14(19)17-11/h4-6,9,12H,1,7H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyRUWXJHQAOPUGBV-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.56
Rot. Bonds5

About 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid

4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid (PubChem CID 136556676) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid
PubChem CID136556676
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid
SMILESC=C(C)CC(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O
InChIInChI=1S/C16H18N2O5/c1-8(2)7-12(16(21)22)18-15(20)10-5-4-6-11-13(10)23-9(3)14(19)17-11/h4-6,9,12H,1,7H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyRUWXJHQAOPUGBV-UHFFFAOYSA-N
XLogP1.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.56
H-Bond Donors ≤ 53
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-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid?
The IUPAC name of 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid (CID 136556676) is 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid is C=C(C)CC(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid?
The InChIKey is RUWXJHQAOPUGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-8(2)7-12(16(21)22)18-15(20)10-5-4-6-11-13(10)23-9(3)14(19)17-11/h4-6,9,12H,1,7H2,2-3H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid?
4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pent-4-enoic acid is sourced from PubChem (CID 136556676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).