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

C12H13N3O3S — CID 930341

IUPAC(2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
SMILESO=C(O)[C@H](CO)Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C12H13N3O3S/c16-4-7(12(17)18)15-10-9-6-2-1-3-8(6)19-11(9)14-5-13-10/h5,7,16H,1-4H2,(H,17,18)(H,13,14,15)/t7-/m0/s1
InChIKeyKMVUBBAPWAHHSK-ZETCQYMHSA-N
MW279.32 g/mol
LogP1.04
Rot. Bonds4

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

(2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid (PubChem CID 930341) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
PubChem CID930341
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
SMILESO=C(O)[C@H](CO)Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C12H13N3O3S/c16-4-7(12(17)18)15-10-9-6-2-1-3-8(6)19-11(9)14-5-13-10/h5,7,16H,1-4H2,(H,17,18)(H,13,14,15)/t7-/m0/s1
InChIKeyKMVUBBAPWAHHSK-ZETCQYMHSA-N
XLogP1.04
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid with MolForge

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Related Compounds

(2,3-Dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-4-ylsulfanyl)-acetic acid
CID 3149629
2-({5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
CID 3161773
3-(5,6,7,8-Tetrahydro-benzo[4,5]thieno-[2,3-d]pyrimidin-4-ylamino)-propionic acid
CID 731316
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
CID 659105
N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-L-alanine
CID 659391
3-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-propanol
CID 5307353
(S)-1-(6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 661015
(6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)-L-alanine
CID 1419787
(S)-2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-4-methylsulfanyl-butyric acid
CID 1600287
N-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2100068
2-(4-amino(5,6,7-trihydrocyclopenta[1,2-d]pyrimidino[4,5-b]thiophen-2-ylthio))-N-(3-hydroxypropyl)acetamide
CID 2920098
N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)valine
CID 2930113

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid (CID 930341) is (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid is O=C(O)[C@H](CO)Nc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
The InChIKey is KMVUBBAPWAHHSK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-4-7(12(17)18)15-10-9-6-2-1-3-8(6)19-11(9)14-5-13-10/h5,7,16H,1-4H2,(H,17,18)(H,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid?
(2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid is sourced from PubChem (CID 930341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).