diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride

C24H26ClNO8 — CID 86582535

IUPACdiethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride
SMILESCCOC(=O)CC[C@H](NCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)C(=O)OCC.Cl
InChIInChI=1S/C24H25NO8.ClH/c1-3-32-19(28)9-8-16(24(31)33-4-2)25-12-13-10-15-21(18(27)11-13)23(30)20-14(22(15)29)6-5-7-17(20)26;/h5-7,10-11,16,25-27H,3-4,8-9,12H2,1-2H3;1H/t16-;/m0./s1
InChIKeyKEFUUHHKAXRYBU-NTISSMGPSA-N
MW491.92 g/mol
LogP2.66
Rot. Bonds9

About diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride

diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride (PubChem CID 86582535) has the molecular formula C24H26ClNO8 and a molecular weight of 491.92 g/mol. Its IUPAC name is diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride
PubChem CID86582535
Molecular FormulaC24H26ClNO8
Molecular Weight491.92 g/mol
Exact Mass491.13
IUPAC Namediethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride
SMILESCCOC(=O)CC[C@H](NCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)C(=O)OCC.Cl
InChIInChI=1S/C24H25NO8.ClH/c1-3-32-19(28)9-8-16(24(31)33-4-2)25-12-13-10-15-21(18(27)11-13)23(30)20-14(22(15)29)6-5-7-17(20)26;/h5-7,10-11,16,25-27H,3-4,8-9,12H2,1-2H3;1H/t16-;/m0./s1
InChIKeyKEFUUHHKAXRYBU-NTISSMGPSA-N
XLogP2.66
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride?
The IUPAC name of diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride (CID 86582535) is diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride.
What is the SMILES notation for diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride?
The canonical SMILES for diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride is CCOC(=O)CC[C@H](NCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)C(=O)OCC.Cl.
What is the InChIKey of diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride?
The InChIKey is KEFUUHHKAXRYBU-NTISSMGPSA-N. The full InChI is InChI=1S/C24H25NO8.ClH/c1-3-32-19(28)9-8-16(24(31)33-4-2)25-12-13-10-15-21(18(27)11-13)23(30)20-14(22(15)29)6-5-7-17(20)26;/h5-7,10-11,16,25-27H,3-4,8-9,12H2,1-2H3;1H/t16-;/m0./s1.
What are the key properties of diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride?
diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride has a molecular weight of 491.92 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]pentanedioate;hydrochloride is sourced from PubChem (CID 86582535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).