(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid

C15H21N3O3S — CID 158018333

IUPAC(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
SMILESCC(C)[C@H](C)N.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H8N2O3S.C5H13N/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;1-4(2)5(3)6/h1-3H2,(H,14,15)(H,11,12,13);4-5H,6H2,1-3H3/t;5-/m.0/s1
InChIKeyFFTFBJYKNODFCD-ZSCHJXSPSA-N
MW323.42 g/mol
LogP2.16
Rot. Bonds2

About (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid

(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid (PubChem CID 158018333) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
PubChem CID158018333
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
SMILESCC(C)[C@H](C)N.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H8N2O3S.C5H13N/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;1-4(2)5(3)6/h1-3H2,(H,14,15)(H,11,12,13);4-5H,6H2,1-3H3/t;5-/m.0/s1
InChIKeyFFTFBJYKNODFCD-ZSCHJXSPSA-N
XLogP2.16
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230
10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
3-methyl-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)butanoic acid
CID 62966047
1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 161043875
13,13-dimethyl-3-oxo-12-oxa-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-5-carboxylic acid
CID 59379503
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379266
10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379471
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid?
The IUPAC name of (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid (CID 158018333) is (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid.
What is the SMILES notation for (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid?
The canonical SMILES for (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid is CC(C)[C@H](C)N.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid?
The InChIKey is FFTFBJYKNODFCD-ZSCHJXSPSA-N. The full InChI is InChI=1S/C10H8N2O3S.C5H13N/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;1-4(2)5(3)6/h1-3H2,(H,14,15)(H,11,12,13);4-5H,6H2,1-3H3/t;5-/m.0/s1.
What are the key properties of (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid?
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid is sourced from PubChem (CID 158018333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).