2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid

C17H20N2O6 — CID 125153960

IUPAC2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCO[C@@H](CC(=O)O)C2)C1=O
InChIInChI=1S/C17H20N2O6/c1-11-17(23)19(13-4-2-3-5-14(13)25-11)10-15(20)18-6-7-24-12(9-18)8-16(21)22/h2-5,11-12H,6-10H2,1H3,(H,21,22)/t11-,12-/m0/s1
InChIKeyXPBRTECZPVTSKL-RYUDHWBXSA-N
MW348.36 g/mol
LogP0.50
Rot. Bonds4

About 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid

2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid (PubChem CID 125153960) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
PubChem CID125153960
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N2CCO[C@@H](CC(=O)O)C2)C1=O
InChIInChI=1S/C17H20N2O6/c1-11-17(23)19(13-4-2-3-5-14(13)25-11)10-15(20)18-6-7-24-12(9-18)8-16(21)22/h2-5,11-12H,6-10H2,1H3,(H,21,22)/t11-,12-/m0/s1
InChIKeyXPBRTECZPVTSKL-RYUDHWBXSA-N
XLogP0.50
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid (CID 125153960) is 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid is C[C@@H]1Oc2ccccc2N(CC(=O)N2CCO[C@@H](CC(=O)O)C2)C1=O.
What is the InChIKey of 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid?
The InChIKey is XPBRTECZPVTSKL-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-11-17(23)19(13-4-2-3-5-14(13)25-11)10-15(20)18-6-7-24-12(9-18)8-16(21)22/h2-5,11-12H,6-10H2,1H3,(H,21,22)/t11-,12-/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 125153960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).