(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid

C16H19NO4 — CID 99941926

IUPAC(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@@H]34)[C@H]2C1=O
InChIInChI=1S/C16H19NO4/c1-6(2)13(16(20)21)17-14(18)11-7-3-4-8(10-5-9(7)10)12(11)15(17)19/h3-4,6-13H,5H2,1-2H3,(H,20,21)/t7-,8-,9+,10+,11-,12-,13+/m1/s1
InChIKeyABNVHVKLRCQXOW-QROIFPPSSA-N
MW289.33 g/mol
LogP1.15
Rot. Bonds3

About (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid

(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid (PubChem CID 99941926) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
PubChem CID99941926
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@@H]34)[C@H]2C1=O
InChIInChI=1S/C16H19NO4/c1-6(2)13(16(20)21)17-14(18)11-7-3-4-8(10-5-9(7)10)12(11)15(17)19/h3-4,6-13H,5H2,1-2H3,(H,20,21)/t7-,8-,9+,10+,11-,12-,13+/m1/s1
InChIKeyABNVHVKLRCQXOW-QROIFPPSSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid (CID 99941926) is (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@@H]34)[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid?
The InChIKey is ABNVHVKLRCQXOW-QROIFPPSSA-N. The full InChI is InChI=1S/C16H19NO4/c1-6(2)13(16(20)21)17-14(18)11-7-3-4-8(10-5-9(7)10)12(11)15(17)19/h3-4,6-13H,5H2,1-2H3,(H,20,21)/t7-,8-,9+,10+,11-,12-,13+/m1/s1.
What are the key properties of (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid?
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 99941926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).