4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid

C16H22N2O4 — CID 122128015

IUPAC4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10(2)5-12(16(20)21)8-17-7-11-3-4-14-13(6-11)18-15(19)9-22-14/h3-4,6,10,12,17H,5,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZTBCWSFLFWQXPJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.85
Rot. Bonds7

About 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid

4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid (PubChem CID 122128015) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
PubChem CID122128015
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccc2c(c1)NC(=O)CO2)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-10(2)5-12(16(20)21)8-17-7-11-3-4-14-13(6-11)18-15(19)9-22-14/h3-4,6,10,12,17H,5,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZTBCWSFLFWQXPJ-UHFFFAOYSA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propan-2-yl]carbamate
CID 114267996
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]pentanoic acid
CID 119253573
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid (CID 122128015) is 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid is CC(C)CC(CNCc1ccc2c(c1)NC(=O)CO2)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid?
The InChIKey is ZTBCWSFLFWQXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)5-12(16(20)21)8-17-7-11-3-4-14-13(6-11)18-15(19)9-22-14/h3-4,6,10,12,17H,5,7-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid?
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122128015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).