(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

C18H22N2O4S — CID 22874526

IUPAC(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC(C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C18H22N2O4S/c1-9(2)15(25)16(21)19-12-7-6-10-4-3-5-11-8-13(18(23)24)20(14(10)11)17(12)22/h3-5,9,12-13,15,25H,6-8H2,1-2H3,(H,19,21)(H,23,24)/t12?,13-,15-/m0/s1
InChIKeyICVAKVXFPOSUDK-MHEXWIEDSA-N
MW362.45 g/mol
LogP1.41
Rot. Bonds4

About (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 22874526) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID22874526
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC(C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C18H22N2O4S/c1-9(2)15(25)16(21)19-12-7-6-10-4-3-5-11-8-13(18(23)24)20(14(10)11)17(12)22/h3-5,9,12-13,15,25H,6-8H2,1-2H3,(H,19,21)(H,23,24)/t12?,13-,15-/m0/s1
InChIKeyICVAKVXFPOSUDK-MHEXWIEDSA-N
XLogP1.41
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The IUPAC name of (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 22874526) is (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.
What is the SMILES notation for (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The canonical SMILES for (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is CC(C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3.
What is the InChIKey of (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is ICVAKVXFPOSUDK-MHEXWIEDSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-9(2)15(25)16(21)19-12-7-6-10-4-3-5-11-8-13(18(23)24)20(14(10)11)17(12)22/h3-5,9,12-13,15,25H,6-8H2,1-2H3,(H,19,21)(H,23,24)/t12?,13-,15-/m0/s1.
What are the key properties of (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 22874526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).