(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid

C12H11N3O4S2 — CID 104964376

IUPAC(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc2c(nc3sccn32)s1)C(=O)O
InChIInChI=1S/C12H11N3O4S2/c1-5(16)8(11(18)19)13-9(17)7-4-6-10(21-7)14-12-15(6)2-3-20-12/h2-5,8,16H,1H3,(H,13,17)(H,18,19)/t5-,8+/m1/s1
InChIKeyPDUXZJNNXTXZAL-XRGYYRRGSA-N
MW325.37 g/mol
LogP1.17
Rot. Bonds4

About (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid (PubChem CID 104964376) has the molecular formula C12H11N3O4S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid
PubChem CID104964376
Molecular FormulaC12H11N3O4S2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cc2c(nc3sccn32)s1)C(=O)O
InChIInChI=1S/C12H11N3O4S2/c1-5(16)8(11(18)19)13-9(17)7-4-6-10(21-7)14-12-15(6)2-3-20-12/h2-5,8,16H,1H3,(H,13,17)(H,18,19)/t5-,8+/m1/s1
InChIKeyPDUXZJNNXTXZAL-XRGYYRRGSA-N
XLogP1.17
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 79031728
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
2-cyclopropyl-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)acetic acid
CID 62695164
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 103801249
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46559392
N-(1-phenylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46533696
N-(2,3-dihydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66176418
N-(2-ethylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 115612875
N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 66106883
N-[1-(2,4-dimethoxyphenyl)ethyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 134053751
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-(3-hydroxypropyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43390165

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid (CID 104964376) is (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1cc2c(nc3sccn32)s1)C(=O)O.
What is the InChIKey of (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid?
The InChIKey is PDUXZJNNXTXZAL-XRGYYRRGSA-N. The full InChI is InChI=1S/C12H11N3O4S2/c1-5(16)8(11(18)19)13-9(17)7-4-6-10(21-7)14-12-15(6)2-3-20-12/h2-5,8,16H,1H3,(H,13,17)(H,18,19)/t5-,8+/m1/s1.
What are the key properties of (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid has a molecular weight of 325.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 104964376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).