3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid

C16H20N2O5 — CID 92942633

IUPAC3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
SMILESCC[C@H]1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O
InChIInChI=1S/C16H20N2O5/c1-2-12-16(22)18(11-5-3-4-6-13(11)23-12)10-8-14(19)17-9-7-15(20)21/h3-6,12H,2,7-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyXIFVUTTTWAPFFS-GFCCVEGCSA-N
MW320.35 g/mol
LogP1.17
Rot. Bonds7

About 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid

3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid (PubChem CID 92942633) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
PubChem CID92942633
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
SMILESCC[C@H]1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O
InChIInChI=1S/C16H20N2O5/c1-2-12-16(22)18(11-5-3-4-6-13(11)23-12)10-8-14(19)17-9-7-15(20)21/h3-6,12H,2,7-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1
InChIKeyXIFVUTTTWAPFFS-GFCCVEGCSA-N
XLogP1.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid with MolForge

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Related Compounds

3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 110830582
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92696140
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
N-cyclopropyl-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 757970
4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
CID 82035006
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid (CID 92942633) is 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid is CC[C@H]1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O.
What is the InChIKey of 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid?
The InChIKey is XIFVUTTTWAPFFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-12-16(22)18(11-5-3-4-6-13(11)23-12)10-8-14(19)17-9-7-15(20)21/h3-6,12H,2,7-10H2,1H3,(H,17,19)(H,20,21)/t12-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid?
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 92942633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).