[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate

C21H32N2O5 — CID 142193125

IUPAC[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate
SMILESCCC(N)C(=O)O[C@H]1CCC=C2C=CC(N)C(CC[C@@H]3CC(O)CC(=O)O3)C21
InChIInChI=1S/C21H32N2O5/c1-2-16(22)21(26)28-18-5-3-4-12-6-9-17(23)15(20(12)18)8-7-14-10-13(24)11-19(25)27-14/h4,6,9,13-18,20,24H,2-3,5,7-8,10-11,22-23H2,1H3/t13?,14-,15?,16?,17?,18+,20?/m1/s1
InChIKeyAMVYIJPTXZKPAW-ANYPNCNDSA-N
MW392.50 g/mol
LogP1.33
Rot. Bonds6

About [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate

[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate (PubChem CID 142193125) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate.

Molecular Properties

Compound Name[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate
PubChem CID142193125
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate
SMILESCCC(N)C(=O)O[C@H]1CCC=C2C=CC(N)C(CC[C@@H]3CC(O)CC(=O)O3)C21
InChIInChI=1S/C21H32N2O5/c1-2-16(22)21(26)28-18-5-3-4-12-6-9-17(23)15(20(12)18)8-7-14-10-13(24)11-19(25)27-14/h4,6,9,13-18,20,24H,2-3,5,7-8,10-11,22-23H2,1H3/t13?,14-,15?,16?,17?,18+,20?/m1/s1
InChIKeyAMVYIJPTXZKPAW-ANYPNCNDSA-N
XLogP1.33
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate?
The IUPAC name of [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate (CID 142193125) is [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate.
What is the SMILES notation for [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate?
The canonical SMILES for [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate is CCC(N)C(=O)O[C@H]1CCC=C2C=CC(N)C(CC[C@@H]3CC(O)CC(=O)O3)C21.
What is the InChIKey of [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate?
The InChIKey is AMVYIJPTXZKPAW-ANYPNCNDSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-2-16(22)21(26)28-18-5-3-4-12-6-9-17(23)15(20(12)18)8-7-14-10-13(24)11-19(25)27-14/h4,6,9,13-18,20,24H,2-3,5,7-8,10-11,22-23H2,1H3/t13?,14-,15?,16?,17?,18+,20?/m1/s1.
What are the key properties of [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate?
[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate has a molecular weight of 392.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate is sourced from PubChem (CID 142193125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).