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

C25H21NO3 — CID 7786528

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21NO3/c1-17(24(27)26-16-18-9-3-2-4-10-18)29-25(28)23-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)23/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyGVZJEZMFRJVZHO-KRWDZBQOSA-N
MW383.45 g/mol
LogP4.85
Rot. Bonds5

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786528) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786528
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C25H21NO3/c1-17(24(27)26-16-18-9-3-2-4-10-18)29-25(28)23-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)23/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyGVZJEZMFRJVZHO-KRWDZBQOSA-N
XLogP4.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.85
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
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786496
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504051
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786528) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate is C[C@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is GVZJEZMFRJVZHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21NO3/c1-17(24(27)26-16-18-9-3-2-4-10-18)29-25(28)23-21-13-7-5-11-19(21)15-20-12-6-8-14-22(20)23/h2-15,17H,16H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).