[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate

C23H31NO4 — CID 7555677

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO4/c1-3-20(28-19-7-5-4-6-8-19)22(26)27-15(2)21(25)24-23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,15-18,20H,3,9-14H2,1-2H3,(H,24,25)/t15-,16?,17?,18?,20+,23?/m0/s1
InChIKeyREDIBBKEAWPPRX-WOBADCFVSA-N
MW385.50 g/mol
LogP3.86
Rot. Bonds7

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate (PubChem CID 7555677) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
PubChem CID7555677
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO4/c1-3-20(28-19-7-5-4-6-8-19)22(26)27-15(2)21(25)24-23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,15-18,20H,3,9-14H2,1-2H3,(H,24,25)/t15-,16?,17?,18?,20+,23?/m0/s1
InChIKeyREDIBBKEAWPPRX-WOBADCFVSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40579727
(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate
CID 7229925
(2R)-N-(1-adamantylmethyl)-2-phenoxybutanamide
CID 8923558
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7229778
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851689
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7149760
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2R)-2-phenoxybutanoate
CID 8841250

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate (CID 7555677) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)O[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate?
The InChIKey is REDIBBKEAWPPRX-WOBADCFVSA-N. The full InChI is InChI=1S/C23H31NO4/c1-3-20(28-19-7-5-4-6-8-19)22(26)27-15(2)21(25)24-23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,15-18,20H,3,9-14H2,1-2H3,(H,24,25)/t15-,16?,17?,18?,20+,23?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate has a molecular weight of 385.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7555677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).