tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate

C21H22N2O5 — CID 146220228

IUPACtert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O5/c1-20(2,3)28-19(27)21(4,22)23-13-9-10-14(24)16-15(13)17(25)11-7-5-6-8-12(11)18(16)26/h5-10,23-24H,22H2,1-4H3
InChIKeyHSXTTZSYNUUNPY-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate

tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate (PubChem CID 146220228) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate
PubChem CID146220228
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nametert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O5/c1-20(2,3)28-19(27)21(4,22)23-13-9-10-14(24)16-15(13)17(25)11-7-5-6-8-12(11)18(16)26/h5-10,23-24H,22H2,1-4H3
InChIKeyHSXTTZSYNUUNPY-UHFFFAOYSA-N
XLogP2.60
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
CID 71188680
1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
CID 10247608
3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54377200
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]-2-pyridin-1-ium-1-ylacetamide
CID 169006741
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
1,4-bis[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]anthracene-9,10-dione;1-hydroxy-4-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]anthracene-9,10-dione
CID 54531479
2-[3,5-dibromo-4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl acetate
CID 23526031
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
CID 3020523
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
CID 158452185
CID 158452185
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate?
The IUPAC name of tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate (CID 146220228) is tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate.
What is the SMILES notation for tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate?
The canonical SMILES for tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate is CC(C)(C)OC(=O)C(C)(N)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate?
The InChIKey is HSXTTZSYNUUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-20(2,3)28-19(27)21(4,22)23-13-9-10-14(24)16-15(13)17(25)11-7-5-6-8-12(11)18(16)26/h5-10,23-24H,22H2,1-4H3.
What are the key properties of tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate?
tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate has a molecular weight of 382.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate is sourced from PubChem (CID 146220228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).