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

C16H20N2O5 — CID 119211510

IUPAC3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-4-8(2)12(16(21)22)18-15(20)10-6-5-7-11-13(10)23-9(3)14(19)17-11/h5-9,12H,4H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyRKBDDNRLRWVODC-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.64
Rot. Bonds5

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

3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid (PubChem CID 119211510) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid
PubChem CID119211510
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O
InChIInChI=1S/C16H20N2O5/c1-4-8(2)12(16(21)22)18-15(20)10-6-5-7-11-13(10)23-9(3)14(19)17-11/h5-9,12H,4H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyRKBDDNRLRWVODC-UHFFFAOYSA-N
XLogP1.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid (CID 119211510) is 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid is CCC(C)C(NC(=O)c1cccc2c1OC(C)C(=O)N2)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid?
The InChIKey is RKBDDNRLRWVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-8(2)12(16(21)22)18-15(20)10-6-5-7-11-13(10)23-9(3)14(19)17-11/h5-9,12H,4H2,1-3H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid?
3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119211510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).