2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium

C16H24N2O5 — CID 11393163

IUPAC2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium
SMILESCC(=O)Nc1ccc2c(c1)CC[C@@H](CC(=O)[O-])O2.C[C@@H]([NH3+])CO
InChIInChI=1S/C13H15NO4.C3H9NO/c1-8(15)14-10-3-5-12-9(6-10)2-4-11(18-12)7-13(16)17;1-3(4)2-5/h3,5-6,11H,2,4,7H2,1H3,(H,14,15)(H,16,17);3,5H,2,4H2,1H3/t11-;3-/m01/s1
InChIKeyPKFMWTOAVCBSOL-OYICTTHRSA-N
MW324.38 g/mol
LogP-0.91
Rot. Bonds4

About 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium

2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium (PubChem CID 11393163) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium.

Molecular Properties

Compound Name2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium
PubChem CID11393163
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium
SMILESCC(=O)Nc1ccc2c(c1)CC[C@@H](CC(=O)[O-])O2.C[C@@H]([NH3+])CO
InChIInChI=1S/C13H15NO4.C3H9NO/c1-8(15)14-10-3-5-12-9(6-10)2-4-11(18-12)7-13(16)17;1-3(4)2-5/h3,5-6,11H,2,4,7H2,1H3,(H,14,15)(H,16,17);3,5H,2,4H2,1H3/t11-;3-/m01/s1
InChIKeyPKFMWTOAVCBSOL-OYICTTHRSA-N
XLogP-0.91
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium with MolForge

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Related Compounds

CID 441307
CID 441307
CID 1978
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CID 50894
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CID 155083
CID 155083
CID 50893
CID 50893
CID 24901619
CID 24901619
CID 24901620
CID 24901620
CID 10316137
CID 10316137
CID 10570053
CID 10570053
CID 44405145
CID 44405145
CID 44405172
CID 44405172
CID 117820116
CID 117820116

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium?
The IUPAC name of 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium (CID 11393163) is 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium.
What is the SMILES notation for 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium?
The canonical SMILES for 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium is CC(=O)Nc1ccc2c(c1)CC[C@@H](CC(=O)[O-])O2.C[C@@H]([NH3+])CO.
What is the InChIKey of 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium?
The InChIKey is PKFMWTOAVCBSOL-OYICTTHRSA-N. The full InChI is InChI=1S/C13H15NO4.C3H9NO/c1-8(15)14-10-3-5-12-9(6-10)2-4-11(18-12)7-13(16)17;1-3(4)2-5/h3,5-6,11H,2,4,7H2,1H3,(H,14,15)(H,16,17);3,5H,2,4H2,1H3/t11-;3-/m01/s1.
What are the key properties of 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium?
2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium has a molecular weight of 324.38 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-acetamido-3,4-dihydro-2H-chromen-2-yl]acetate;[(2R)-1-hydroxypropan-2-yl]azanium is sourced from PubChem (CID 11393163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).