[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

C23H29NO4 — CID 39964423

IUPAC[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H29NO4/c1-14(21(26)23-10-17-7-18(11-23)9-19(8-17)12-23)28-22(27)20-5-3-16(4-6-20)13-24-15(2)25/h3-6,14,17-19H,7-13H2,1-2H3,(H,24,25)/t14-,17?,18?,19?,23?/m0/s1
InChIKeyGRZJCIAOUGZSFF-ZTGLTUKVSA-N
MW383.49 g/mol
LogP3.65
Rot. Bonds6

About [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (PubChem CID 39964423) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
PubChem CID39964423
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H29NO4/c1-14(21(26)23-10-17-7-18(11-23)9-19(8-17)12-23)28-22(27)20-5-3-16(4-6-20)13-24-15(2)25/h3-6,14,17-19H,7-13H2,1-2H3,(H,24,25)/t14-,17?,18?,19?,23?/m0/s1
InChIKeyGRZJCIAOUGZSFF-ZTGLTUKVSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
CID 18107557
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195613
[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 42901359
N-[[4-(2-phenylpropylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 46612410
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092248
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate
CID 39967455
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (CID 39964423) is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The InChIKey is GRZJCIAOUGZSFF-ZTGLTUKVSA-N. The full InChI is InChI=1S/C23H29NO4/c1-14(21(26)23-10-17-7-18(11-23)9-19(8-17)12-23)28-22(27)20-5-3-16(4-6-20)13-24-15(2)25/h3-6,14,17-19H,7-13H2,1-2H3,(H,24,25)/t14-,17?,18?,19?,23?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 39964423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).