2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid

C21H22N2O6 — CID 125148937

IUPAC2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C21H22N2O6/c1-13-20(25)23(16-5-3-4-6-18(16)29-13)10-9-19(24)22-12-14-7-8-17(28-2)15(11-14)21(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)(H,26,27)/t13-/m0/s1
InChIKeyMMMAUWVIQFIYLK-ZDUSSCGKSA-N
MW398.42 g/mol
LogP2.21
Rot. Bonds7

About 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid

2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid (PubChem CID 125148937) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
PubChem CID125148937
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cc1C(=O)O
InChIInChI=1S/C21H22N2O6/c1-13-20(25)23(16-5-3-4-6-18(16)29-13)10-9-19(24)22-12-14-7-8-17(28-2)15(11-14)21(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)(H,26,27)/t13-/m0/s1
InChIKeyMMMAUWVIQFIYLK-ZDUSSCGKSA-N
XLogP2.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic 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

2-methoxy-5-[[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]methyl]benzoic acid
CID 125149324
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46650923
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
N-[2-(2-methoxyphenyl)ethyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 40811789
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]propanamide
CID 55709557
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51266851
N-(2,4-dimethoxyphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265045
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18111690
N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 100834425

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid (CID 125148937) is 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid is COc1ccc(CNC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid?
The InChIKey is MMMAUWVIQFIYLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-20(25)23(16-5-3-4-6-18(16)29-13)10-9-19(24)22-12-14-7-8-17(28-2)15(11-14)21(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)(H,26,27)/t13-/m0/s1.
What are the key properties of 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid?
2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 125148937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).