(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid

C14H17N3O3S2 — CID 95988323

IUPAC(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nc(N)c2c3c(sc2n1)COC(C)(C)C3)C(=O)O
InChIInChI=1S/C14H17N3O3S2/c1-6(12(18)19)21-13-16-10(15)9-7-4-14(2,3)20-5-8(7)22-11(9)17-13/h6H,4-5H2,1-3H3,(H,18,19)(H2,15,16,17)/t6-/m1/s1
InChIKeyNFANDDYKZBVSFI-ZCFIWIBFSA-N
MW339.44 g/mol
LogP2.69
Rot. Bonds3

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

(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid (PubChem CID 95988323) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid
PubChem CID95988323
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid
SMILESC[C@@H](Sc1nc(N)c2c3c(sc2n1)COC(C)(C)C3)C(=O)O
InChIInChI=1S/C14H17N3O3S2/c1-6(12(18)19)21-13-16-10(15)9-7-4-14(2,3)20-5-8(7)22-11(9)17-13/h6H,4-5H2,1-3H3,(H,18,19)(H2,15,16,17)/t6-/m1/s1
InChIKeyNFANDDYKZBVSFI-ZCFIWIBFSA-N
XLogP2.69
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid (CID 95988323) is (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid is C[C@@H](Sc1nc(N)c2c3c(sc2n1)COC(C)(C)C3)C(=O)O.
What is the InChIKey of (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid?
The InChIKey is NFANDDYKZBVSFI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-6(12(18)19)21-13-16-10(15)9-7-4-14(2,3)20-5-8(7)22-11(9)17-13/h6H,4-5H2,1-3H3,(H,18,19)(H2,15,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid?
(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 95988323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).