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

C14H20Cl2N2O5 — CID 54715436

IUPACN-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
SMILESCC(N)C(=O)N[C@H]1[C@@H]2C(=C(O)CC[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1
InChIKeyGYTZHYRLVJRLBV-MNRSTLFMSA-N
MW367.23 g/mol
LogP0.52
Rot. Bonds3

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

N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide (PubChem CID 54715436) has the molecular formula C14H20Cl2N2O5 and a molecular weight of 367.23 g/mol. Its IUPAC name is N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide.

Molecular Properties

Compound NameN-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
PubChem CID54715436
Molecular FormulaC14H20Cl2N2O5
Molecular Weight367.23 g/mol
Exact Mass366.07
IUPAC NameN-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
SMILESCC(N)C(=O)N[C@H]1[C@@H]2C(=C(O)CC[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl
InChIInChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1
InChIKeyGYTZHYRLVJRLBV-MNRSTLFMSA-N
XLogP0.52
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 50.52
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 N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
The IUPAC name of N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide (CID 54715436) is N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide.
What is the SMILES notation for N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
The canonical SMILES for N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide is CC(N)C(=O)N[C@H]1[C@@H]2C(=C(O)CC[C@H]2O)C(=O)O[C@]1(C)C(Cl)Cl.
What is the InChIKey of N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
The InChIKey is GYTZHYRLVJRLBV-MNRSTLFMSA-N. The full InChI is InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-8-6(19)3-4-7(20)9(8)12(22)23-14(10,2)13(15)16/h5-6,8,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)/t5?,6-,8+,10+,14+/m1/s1.
What are the key properties of N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide?
N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide has a molecular weight of 367.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,4aS,5R)-3-(dichloromethyl)-5,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide is sourced from PubChem (CID 54715436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).