methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate

C21H25N3O6 — CID 96503451

IUPACmethyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CCN(C[C@H]1CCCO1)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C21H25N3O6/c1-29-19(26)8-9-24(13-14-5-4-10-30-14)18(25)12-23-21(28)16-11-22-17-7-3-2-6-15(17)20(16)27/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,22,27)(H,23,28)/t14-/m1/s1
InChIKeyGXYMCAMDRNHDMR-CQSZACIVSA-N
MW415.45 g/mol
LogP0.83
Rot. Bonds8

About methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate

methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate (PubChem CID 96503451) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate
PubChem CID96503451
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CCN(C[C@H]1CCCO1)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C21H25N3O6/c1-29-19(26)8-9-24(13-14-5-4-10-30-14)18(25)12-23-21(28)16-11-22-17-7-3-2-6-15(17)20(16)27/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,22,27)(H,23,28)/t14-/m1/s1
InChIKeyGXYMCAMDRNHDMR-CQSZACIVSA-N
XLogP0.83
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

7-methoxy-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-quinoline-3-carboxamide
CID 51684426
methyl 3-[3-acetamidopropanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964014
methyl 3-[[(2R)-oxolan-2-yl]methyl-(4-thiophen-2-ylbutanoyl)amino]propanoate
CID 95627935
methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
CID 78964120
methyl 3-[[(2R)-oxolan-2-yl]methyl-(pyridine-3-carbonyl)amino]propanoate
CID 95480071
N-[2-[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 78798898
2-[bis(oxolan-2-ylmethyl)amino]-1-(1H-indol-3-yl)ethanone
CID 47077973
8-methoxy-4-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-3-carboxamide
CID 43831833
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
N-[2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 51119861
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate (CID 96503451) is methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate is COC(=O)CCN(C[C@H]1CCCO1)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate?
The InChIKey is GXYMCAMDRNHDMR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-29-19(26)8-9-24(13-14-5-4-10-30-14)18(25)12-23-21(28)16-11-22-17-7-3-2-6-15(17)20(16)27/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,22,27)(H,23,28)/t14-/m1/s1.
What are the key properties of methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate?
methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate has a molecular weight of 415.45 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-oxolan-2-yl]methyl-[2-[(4-oxo-1H-quinoline-3-carbonyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 96503451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).