[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

C22H27FN2O4 — CID 8662682

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27FN2O4/c1-13(29-19(26)12-24-21(28)17-3-2-4-18(23)8-17)20(27)25-22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,27)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyAHTQVZSCUJWYML-ZHHULCEESA-N
MW402.47 g/mol
LogP2.57
Rot. Bonds6

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662682) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662682
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27FN2O4/c1-13(29-19(26)12-24-21(28)17-3-2-4-18(23)8-17)20(27)25-22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,27)/t13-,14?,15?,16?,22?/m1/s1
InChIKeyAHTQVZSCUJWYML-ZHHULCEESA-N
XLogP2.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662715
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2433202
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662722
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662720
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662703
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662476
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662888
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8662682) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is C[C@@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is AHTQVZSCUJWYML-ZHHULCEESA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-13(29-19(26)12-24-21(28)17-3-2-4-18(23)8-17)20(27)25-22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,27)/t13-,14?,15?,16?,22?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 402.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).