(2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid

C23H33NO5 — CID 134827956

IUPAC(2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid
SMILESC=C1C[C@]23C=CC(=O)[C@@](C)(CCCC(C)C(=O)N[C@@H](CO)C(=O)O)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C23H33NO5/c1-14(20(27)24-17(13-25)21(28)29)5-4-8-22(3)18-11-16-6-9-23(18,12-15(16)2)10-7-19(22)26/h7,10,14,16-18,25H,2,4-6,8-9,11-13H2,1,3H3,(H,24,27)(H,28,29)/t14?,16-,17-,18-,22-,23-/m0/s1
InChIKeyYAYCUOBLGVILOH-SEFQCBLZSA-N
MW403.52 g/mol
LogP2.86
Rot. Bonds8

About (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid (PubChem CID 134827956) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid
PubChem CID134827956
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid
SMILESC=C1C[C@]23C=CC(=O)[C@@](C)(CCCC(C)C(=O)N[C@@H](CO)C(=O)O)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C23H33NO5/c1-14(20(27)24-17(13-25)21(28)29)5-4-8-22(3)18-11-16-6-9-23(18,12-15(16)2)10-7-19(22)26/h7,10,14,16-18,25H,2,4-6,8-9,11-13H2,1,3H3,(H,24,27)(H,28,29)/t14?,16-,17-,18-,22-,23-/m0/s1
InChIKeyYAYCUOBLGVILOH-SEFQCBLZSA-N
XLogP2.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
CID 44592777
methyl 2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl]amino]-3-hydroxypropanoate
CID 76332020
(2S,3S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylpentanoic acid
CID 42643390
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]propanoic acid
CID 42644900
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylbutanoic acid
CID 42644901
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-4-methylpentanoic acid
CID 42645357
2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoic acid
CID 44592778
(2R)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylbutanoic acid
CID 45482025
(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-methylbutanoic acid
CID 45482026
(2S)-2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 71452590
(2R)-2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 71454350
methyl (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
CID 134150031

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid (CID 134827956) is (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid is C=C1C[C@]23C=CC(=O)[C@@](C)(CCCC(C)C(=O)N[C@@H](CO)C(=O)O)[C@@H]2C[C@@H]1CC3.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid?
The InChIKey is YAYCUOBLGVILOH-SEFQCBLZSA-N. The full InChI is InChI=1S/C23H33NO5/c1-14(20(27)24-17(13-25)21(28)29)5-4-8-22(3)18-11-16-6-9-23(18,12-15(16)2)10-7-19(22)26/h7,10,14,16-18,25H,2,4-6,8-9,11-13H2,1,3H3,(H,24,27)(H,28,29)/t14?,16-,17-,18-,22-,23-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid has a molecular weight of 403.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-methyl-5-[(1R,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 134827956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).