[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate

C22H31NO4 — CID 91753035

IUPAC[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@@H](CCc1cccc2c1CCCC2=O)CN(C(C)=O)C(C)(C)C
InChIInChI=1S/C22H31NO4/c1-15(24)23(22(3,4)5)14-18(27-16(2)25)13-12-17-8-6-10-20-19(17)9-7-11-21(20)26/h6,8,10,18H,7,9,11-14H2,1-5H3/t18-/m0/s1
InChIKeyFDNCNNFMRCDNRW-SFHVURJKSA-N
MW373.49 g/mol
LogP3.72
Rot. Bonds6

About [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate

[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate (PubChem CID 91753035) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate
PubChem CID91753035
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate
SMILESCC(=O)O[C@@H](CCc1cccc2c1CCCC2=O)CN(C(C)=O)C(C)(C)C
InChIInChI=1S/C22H31NO4/c1-15(24)23(22(3,4)5)14-18(27-16(2)25)13-12-17-8-6-10-20-19(17)9-7-11-21(20)26/h6,8,10,18H,7,9,11-14H2,1-5H3/t18-/m0/s1
InChIKeyFDNCNNFMRCDNRW-SFHVURJKSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate?
The IUPAC name of [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate (CID 91753035) is [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate is CC(=O)O[C@@H](CCc1cccc2c1CCCC2=O)CN(C(C)=O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate?
The InChIKey is FDNCNNFMRCDNRW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO4/c1-15(24)23(22(3,4)5)14-18(27-16(2)25)13-12-17-8-6-10-20-19(17)9-7-11-21(20)26/h6,8,10,18H,7,9,11-14H2,1-5H3/t18-/m0/s1.
What are the key properties of [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate?
[(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate has a molecular weight of 373.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[acetyl(tert-butyl)amino]-4-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)butan-2-yl] acetate is sourced from PubChem (CID 91753035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).