(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid

C19H31IO3 — CID 11189722

IUPAC(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
SMILESCC1=C[C@@H]2[C@H]([C@H](C)C(=O)O)C[C@H](O)C[C@@H]2[C@H]([C@H](CI)C(C)C)C1
InChIInChI=1S/C19H31IO3/c1-10(2)18(9-20)16-6-11(3)5-15-14(12(4)19(22)23)7-13(21)8-17(15)16/h5,10,12-18,21H,6-9H2,1-4H3,(H,22,23)/t12-,13-,14-,15+,16+,17-,18+/m0/s1
InChIKeyWNSBXFFBORTIDJ-FPMLTQPBSA-N
MW434.36 g/mol
LogP4.38
Rot. Bonds5

About (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid

(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid (PubChem CID 11189722) has the molecular formula C19H31IO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
PubChem CID11189722
Molecular FormulaC19H31IO3
Molecular Weight434.36 g/mol
Exact Mass434.13
IUPAC Name(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
SMILESCC1=C[C@@H]2[C@H]([C@H](C)C(=O)O)C[C@H](O)C[C@@H]2[C@H]([C@H](CI)C(C)C)C1
InChIInChI=1S/C19H31IO3/c1-10(2)18(9-20)16-6-11(3)5-15-14(12(4)19(22)23)7-13(21)8-17(15)16/h5,10,12-18,21H,6-9H2,1-4H3,(H,22,23)/t12-,13-,14-,15+,16+,17-,18+/m0/s1
InChIKeyWNSBXFFBORTIDJ-FPMLTQPBSA-N
XLogP4.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid (CID 11189722) is (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid is CC1=C[C@@H]2[C@H]([C@H](C)C(=O)O)C[C@H](O)C[C@@H]2[C@H]([C@H](CI)C(C)C)C1.
What is the InChIKey of (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid?
The InChIKey is WNSBXFFBORTIDJ-FPMLTQPBSA-N. The full InChI is InChI=1S/C19H31IO3/c1-10(2)18(9-20)16-6-11(3)5-15-14(12(4)19(22)23)7-13(21)8-17(15)16/h5,10,12-18,21H,6-9H2,1-4H3,(H,22,23)/t12-,13-,14-,15+,16+,17-,18+/m0/s1.
What are the key properties of (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid?
(2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid has a molecular weight of 434.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-[(2R)-1-iodo-3-methylbutan-2-yl]-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 11189722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).