ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate

C18H23N3O4S2 — CID 2002822

IUPACethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)C(C)=O
InChIInChI=1S/C18H23N3O4S2/c1-5-18(4)7-10-11(8-25-18)26-15-12(10)14(19)20-17(21-15)27-13(9(3)22)16(23)24-6-2/h13H,5-8H2,1-4H3,(H2,19,20,21)/t13-,18+/m1/s1
InChIKeyGNJHQNOXQGXBGD-ACJLOTCBSA-N
MW409.53 g/mol
LogP3.13
Rot. Bonds6

About ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate

ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate (PubChem CID 2002822) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate
PubChem CID2002822
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Nameethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)C(C)=O
InChIInChI=1S/C18H23N3O4S2/c1-5-18(4)7-10-11(8-25-18)26-15-12(10)14(19)20-17(21-15)27-13(9(3)22)16(23)24-6-2/h13H,5-8H2,1-4H3,(H2,19,20,21)/t13-,18+/m1/s1
InChIKeyGNJHQNOXQGXBGD-ACJLOTCBSA-N
XLogP3.13
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate (CID 2002822) is ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)[C@H](Sc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is GNJHQNOXQGXBGD-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-5-18(4)7-10-11(8-25-18)26-15-12(10)14(19)20-17(21-15)27-13(9(3)22)16(23)24-6-2/h13H,5-8H2,1-4H3,(H2,19,20,21)/t13-,18+/m1/s1.
What are the key properties of ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate?
ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 409.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2002822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).