2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide

C13H20N2O6 — CID 54686055

IUPAC2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide
SMILESCC(N)C(=O)NC1C(C)OC(=O)C2=C(O)CC(O)C(O)C21
InChIInChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19)
InChIKeyPQVQBAAWCOTEBG-UHFFFAOYSA-N
MW300.31 g/mol
LogP-1.68
Rot. Bonds2

About 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide

2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide (PubChem CID 54686055) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide
PubChem CID54686055
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide
SMILESCC(N)C(=O)NC1C(C)OC(=O)C2=C(O)CC(O)C(O)C21
InChIInChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19)
InChIKeyPQVQBAAWCOTEBG-UHFFFAOYSA-N
XLogP-1.68
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide with MolForge

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Related Compounds

Bactobolin
CID 54676871
(+)-Actinobolin
CID 54688606
Propanamide, 2-amino-N-(3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-
CID 54683835
Y 14556
CID 54721225
(2R)-N-[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
CID 154495911
N-Acetylbactobolin
CID 54676646
Propanamide, 2-amino-N-(3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, (3R-(3-alpha,4-alpha(S*),4a-beta,5-beta,6-alpha))-, sulfate (2:1) (salt)
CID 54688605
Propanamide, 2-amino-N-(3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, monohydrochloride, (3S-(3-alpha,4-alpha(R*),4a-beta,5-beta,6-alpha))-
CID 54692893
Propanamide, 2-amino-N-(3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, monohydrochloride, hydrate
CID 54702983
6-Deoxybactobolin
CID 54715436
Bactobolin A
CID 86580389
Bactobolin D
CID 54751361

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide?
The IUPAC name of 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide (CID 54686055) is 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide.
What is the SMILES notation for 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide?
The canonical SMILES for 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide is CC(N)C(=O)NC1C(C)OC(=O)C2=C(O)CC(O)C(O)C21.
What is the InChIKey of 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide?
The InChIKey is PQVQBAAWCOTEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19).
What are the key properties of 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide?
2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide has a molecular weight of 300.31 g/mol, XLogP of -1.68, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide is sourced from PubChem (CID 54686055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).