(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid

C20H29NO6 — CID 24862584

IUPAC(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN[C@H](C(=O)O)C(C)C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H29NO6/c1-8(2)17(19(24)25)21-7-12-16-14(23)5-9(3)11-6-13(22)10(4)15(11)18(16)27-20(12)26/h8,11-18,21-23H,3-7H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,16+,17-,18+/m0/s1
InChIKeyNNBPMFMHJCFBIS-WLEINZGESA-N
MW379.45 g/mol
LogP0.72
Rot. Bonds5

About (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid

(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid (PubChem CID 24862584) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid
PubChem CID24862584
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN[C@H](C(=O)O)C(C)C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H29NO6/c1-8(2)17(19(24)25)21-7-12-16-14(23)5-9(3)11-6-13(22)10(4)15(11)18(16)27-20(12)26/h8,11-18,21-23H,3-7H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,16+,17-,18+/m0/s1
InChIKeyNNBPMFMHJCFBIS-WLEINZGESA-N
XLogP0.72
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid (CID 24862584) is (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN[C@H](C(=O)O)C(C)C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is NNBPMFMHJCFBIS-WLEINZGESA-N. The full InChI is InChI=1S/C20H29NO6/c1-8(2)17(19(24)25)21-7-12-16-14(23)5-9(3)11-6-13(22)10(4)15(11)18(16)27-20(12)26/h8,11-18,21-23H,3-7H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,16+,17-,18+/m0/s1.
What are the key properties of (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 379.45 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 24862584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).