(2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide

C15H22Cl2N2O5 — CID 86580389

IUPAC(2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
SMILESC[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](C)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1
InChIKeyRREHSYIRMHYJHY-RQGKCFPDSA-N
MW381.26 g/mol
LogP0.77
Rot. Bonds3

About (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide

(2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide (PubChem CID 86580389) has the molecular formula C15H22Cl2N2O5 and a molecular weight of 381.26 g/mol. Its IUPAC name is (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
PubChem CID86580389
Molecular FormulaC15H22Cl2N2O5
Molecular Weight381.26 g/mol
Exact Mass380.09
IUPAC Name(2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
SMILESC[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](C)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1
InChIKeyRREHSYIRMHYJHY-RQGKCFPDSA-N
XLogP0.77
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
The IUPAC name of (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide (CID 86580389) is (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide.
What is the SMILES notation for (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
The canonical SMILES for (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide is C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](C)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl.
What is the InChIKey of (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
The InChIKey is RREHSYIRMHYJHY-RQGKCFPDSA-N. The full InChI is InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1.
What are the key properties of (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
(2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide has a molecular weight of 381.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide is sourced from PubChem (CID 86580389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).