(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate

C15H18N3O2S- — CID 2176926

IUPAC(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
SMILESCC[C@H](C)[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-3-8(2)12(15(19)20)18-13-11-9-5-4-6-10(9)21-14(11)17-7-16-13/h7-8,12H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t8-,12-/m0/s1
InChIKeyDQXLHGIEOPHCII-UFBFGSQYSA-M
MW304.40 g/mol
LogP1.76
Rot. Bonds5

About (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate

(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate (PubChem CID 2176926) has the molecular formula C15H18N3O2S- and a molecular weight of 304.40 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
PubChem CID2176926
Molecular FormulaC15H18N3O2S-
Molecular Weight304.40 g/mol
Exact Mass304.11
IUPAC Name(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
SMILESCC[C@H](C)[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-3-8(2)12(15(19)20)18-13-11-9-5-4-6-10(9)21-14(11)17-7-16-13/h7-8,12H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t8-,12-/m0/s1
InChIKeyDQXLHGIEOPHCII-UFBFGSQYSA-M
XLogP1.76
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
CID 6939424
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
ethyl 4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 133407095
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate
CID 133444295
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
CID 8577658
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate
CID 133350026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate (CID 2176926) is (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate is CC[C@H](C)[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate?
The InChIKey is DQXLHGIEOPHCII-UFBFGSQYSA-M. The full InChI is InChI=1S/C15H19N3O2S/c1-3-8(2)12(15(19)20)18-13-11-9-5-4-6-10(9)21-14(11)17-7-16-13/h7-8,12H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate?
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate has a molecular weight of 304.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate is sourced from PubChem (CID 2176926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).