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

C19H24N2O4S — CID 22874530

IUPAC(2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC[C@@H](C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C19H24N2O4S/c1-3-10(2)16(26)17(22)20-13-8-7-11-5-4-6-12-9-14(19(24)25)21(15(11)12)18(13)23/h4-6,10,13-14,16,26H,3,7-9H2,1-2H3,(H,20,22)(H,24,25)/t10-,13?,14+,16+/m1/s1
InChIKeyIAFVRFJGXZLXTJ-MSRBLGPRSA-N
MW376.48 g/mol
LogP1.80
Rot. Bonds5

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

(2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 22874530) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]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,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID22874530
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC[C@@H](C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C19H24N2O4S/c1-3-10(2)16(26)17(22)20-13-8-7-11-5-4-6-12-9-14(19(24)25)21(15(11)12)18(13)23/h4-6,10,13-14,16,26H,3,7-9H2,1-2H3,(H,20,22)(H,24,25)/t10-,13?,14+,16+/m1/s1
InChIKeyIAFVRFJGXZLXTJ-MSRBLGPRSA-N
XLogP1.80
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]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,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 22874530) is (2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]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,3R)-3-methyl-2-sulfanylpentanoyl]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,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is CC[C@@H](C)[C@H](S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3.
What is the InChIKey of (2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is IAFVRFJGXZLXTJ-MSRBLGPRSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-3-10(2)16(26)17(22)20-13-8-7-11-5-4-6-12-9-14(19(24)25)21(15(11)12)18(13)23/h4-6,10,13-14,16,26H,3,7-9H2,1-2H3,(H,20,22)(H,24,25)/t10-,13?,14+,16+/m1/s1.
What are the key properties of (2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 22874530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).