(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]-4-amino-4-oxobutanoic acid

C19H26N2O7 — CID 24862587

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]-4-amino-4-oxobutanoic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN[C@@H](CC(N)=O)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/m0/s1
InChIKeyYEGRITYHHMCDPK-DNTBNWOGSA-N
MW394.42 g/mol
LogP-1.06
Rot. Bonds6

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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic acid (PubChem CID 24862587) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic acid
PubChem CID24862587
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
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]-4-amino-4-oxobutanoic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN[C@@H](CC(N)=O)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/m0/s1
InChIKeyYEGRITYHHMCDPK-DNTBNWOGSA-N
XLogP-1.06
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic acid (CID 24862587) 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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic acid is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN[C@@H](CC(N)=O)C(=O)O)[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]-4-amino-4-oxobutanoic acid?
The InChIKey is YEGRITYHHMCDPK-DNTBNWOGSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/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]-4-amino-4-oxobutanoic 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]-4-amino-4-oxobutanoic acid has a molecular weight of 394.42 g/mol, XLogP of -1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 24862587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).