3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C20H26N2O6 — CID 125151681

IUPAC3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESC[C@H]1Oc2ccccc2N(CCC(=O)N(CCC(=O)O)C[C@H]2CCCO2)C1=O
InChIInChI=1S/C20H26N2O6/c1-14-20(26)22(16-6-2-3-7-17(16)28-14)11-8-18(23)21(10-9-19(24)25)13-15-5-4-12-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyKPVSOKDOYKIIES-HUUCEWRRSA-N
MW390.44 g/mol
LogP1.67
Rot. Bonds8

About 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125151681) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125151681
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESC[C@H]1Oc2ccccc2N(CCC(=O)N(CCC(=O)O)C[C@H]2CCCO2)C1=O
InChIInChI=1S/C20H26N2O6/c1-14-20(26)22(16-6-2-3-7-17(16)28-14)11-8-18(23)21(10-9-19(24)25)13-15-5-4-12-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyKPVSOKDOYKIIES-HUUCEWRRSA-N
XLogP1.67
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid
CID 138005418
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153450
3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 56809721

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125151681) is 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is C[C@H]1Oc2ccccc2N(CCC(=O)N(CCC(=O)O)C[C@H]2CCCO2)C1=O.
What is the InChIKey of 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is KPVSOKDOYKIIES-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-14-20(26)22(16-6-2-3-7-17(16)28-14)11-8-18(23)21(10-9-19(24)25)13-15-5-4-12-27-15/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 390.44 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125151681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).