[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate

C23H25NO5 — CID 7968492

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25NO5/c1-13(21(26)24-23-10-14-6-15(11-23)8-16(7-14)12-23)28-22(27)20-9-18(25)17-4-2-3-5-19(17)29-20/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,24,26)/t13-,14?,15?,16?,23?/m0/s1
InChIKeyMSJZWBPXJUYRQT-HDDXYUSQSA-N
MW395.46 g/mol
LogP3.42
Rot. Bonds4

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate (PubChem CID 7968492) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
PubChem CID7968492
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H25NO5/c1-13(21(26)24-23-10-14-6-15(11-23)8-16(7-14)12-23)28-22(27)20-9-18(25)17-4-2-3-5-19(17)29-20/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,24,26)/t13-,14?,15?,16?,23?/m0/s1
InChIKeyMSJZWBPXJUYRQT-HDDXYUSQSA-N
XLogP3.42
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551327
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789544
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968487
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 46788308
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785177
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-oxochromene-2-carboxylate
CID 2102651
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7765345

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate (CID 7968492) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate is C[C@H](OC(=O)c1cc(=O)c2ccccc2o1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
The InChIKey is MSJZWBPXJUYRQT-HDDXYUSQSA-N. The full InChI is InChI=1S/C23H25NO5/c1-13(21(26)24-23-10-14-6-15(11-23)8-16(7-14)12-23)28-22(27)20-9-18(25)17-4-2-3-5-19(17)29-20/h2-5,9,13-16H,6-8,10-12H2,1H3,(H,24,26)/t13-,14?,15?,16?,23?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 7968492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).