[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate

C18H15NO3 — CID 7786575

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(N)=O
InChIInChI=1S/C18H15NO3/c1-11(17(19)20)22-18(21)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11H,1H3,(H2,19,20)/t11-/m0/s1
InChIKeyRPURJMVFAAQRSW-NSHDSACASA-N
MW293.32 g/mol
LogP3.02
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786575) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786575
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(N)=O
InChIInChI=1S/C18H15NO3/c1-11(17(19)20)22-18(21)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11H,1H3,(H2,19,20)/t11-/m0/s1
InChIKeyRPURJMVFAAQRSW-NSHDSACASA-N
XLogP3.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
propan-2-yl anthracene-9-carboxylate
CID 12646743
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786496
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471
2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 88865237
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786581
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786575) is [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate is C[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is RPURJMVFAAQRSW-NSHDSACASA-N. The full InChI is InChI=1S/C18H15NO3/c1-11(17(19)20)22-18(21)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11H,1H3,(H2,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).