(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

C14H17N3O2S — CID 705338

IUPAC(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
SMILESCC(C)[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-7(2)11(14(18)19)17-12-10-8-4-3-5-9(8)20-13(10)16-6-15-12/h6-7,11H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyGWCDEYDMKMNWKP-NSHDSACASA-N
MW291.38 g/mol
LogP2.70
Rot. Bonds4

About (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

(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 (PubChem CID 705338) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID705338
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(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
SMILESCC(C)[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-7(2)11(14(18)19)17-12-10-8-4-3-5-9(8)20-13(10)16-6-15-12/h6-7,11H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyGWCDEYDMKMNWKP-NSHDSACASA-N
XLogP2.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
(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-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
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131
(2S)-3-methyl-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 122049621
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
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
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
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
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-(2-methylpiperidin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propan-1-one
CID 133285551

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O.
What is the InChIKey of (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?
The InChIKey is GWCDEYDMKMNWKP-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-7(2)11(14(18)19)17-12-10-8-4-3-5-9(8)20-13(10)16-6-15-12/h6-7,11H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 291.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 705338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).